Nb3(Bi5Cl9)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-685855 · Space group: P3 (#143)

Materials Project API

Basic Information

Formula

Nb3(Bi5Cl9)2

MP-ID

mp-685855

Elements

Sites

Density

5.4041

g/cm³

Volume

1,847.74

Å³

Cell a

13.9128

Cell b

13.9128

Cell c

11.0226

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

Point Group

Crystal System

Trigonal

Bravais Lattice

Trigonal P

Stability

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
7.34	12.0488	55.8	(1,0,-1,0)
10.88	8.1328	100.0	(1,0,-1,1)
12.73	6.9564	29.1	(2,-1,-1,0)
16.08	5.5113	3.8	(0,0,0,2)
16.77	5.2864	18.9	(2,0,-2,1)
17.70	5.0119	8.3	(1,0,-1,2)
19.49	4.5540	12.1	(3,-1,-2,0)
19.49	4.5540	6.0	(2,1,-3,0)
20.56	4.3199	24.6	(2,-1,-1,2)
21.11	4.2089	27.2	(3,-1,-2,1)
21.86	4.0664	8.5	(2,0,-2,2)
22.13	4.0163	5.2	(3,0,-3,0)
25.34	3.5144	28.5	(1,0,-1,3)
25.37	3.5106	40.2	(3,-1,-2,2)
25.61	3.4782	3.1	(4,-2,-2,0)
26.68	3.3417	6.5	(4,-1,-3,0)
27.45	3.2489	7.6	(2,-1,-1,3)
27.48	3.2458	2.6	(3,0,-3,2)
27.90	3.1980	17.2	(4,-1,-3,1)
28.45	3.1368	2.4	(2,0,-2,3)
29.66	3.0122	9.8	(4,0,-4,0)
30.39	2.9414	4.0	(4,-2,-2,2)
31.28	2.8596	50.6	(3,-1,-2,3)
31.30	2.8575	15.3	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-1.11396

eV/atom

Energy/atom

-4.41970

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-4.0632

eV/atom

Volume/atom

29.80

Å³

c/a Ratio

0.7923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2504

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.581

Element Family

Metalloid-Nonmetal

Solute Fraction

0.419

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9066

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5376

J/mol·K

Ω Parameter

1.7740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

22.836%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6210

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.301

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8252

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.519

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.581

Related Tasks

Related computation task IDs (2)

aaacbyzr aaacxxzl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-685855

Reference Citation

The crystal structure and related material properties of Nb3(Bi5Cl9)2 were obtained from the Materials Project database (MP-ID: mp-685855, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Nb3(Bi5Cl9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.91274646
_cell_length_b   13.91274646
_cell_length_c   11.02259100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000217
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb3(Bi5Cl9)2
_chemical_formula_sum   'Nb6 Bi20 Cl36'
_cell_volume   1847.73657933
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Nb  Nb0  1  0.21866800  0.88291700  0.24690400  1.0
  Nb  Nb1  1  0.11708300  0.33575100  0.24690400  1.0
  Nb  Nb2  1  0.33617500  0.21844600  0.74614700  1.0
  Nb  Nb3  1  0.66424900  0.78133200  0.24690400  1.0
  Nb  Nb4  1  0.88227000  0.66382500  0.74614700  1.0
  Nb  Nb5  1  0.78155400  0.11773000  0.74614700  1.0
  Bi  Bi6  1  0.00000000  0.00000000  0.39744400  1.0
  Bi  Bi7  1  0.00000000  0.00000000  0.86617500  1.0
  Bi  Bi8  1  0.21581500  0.69643200  0.57850700  1.0
  Bi  Bi9  1  0.21628000  0.69678600  0.92256800  1.0
  Bi  Bi10  1  0.10943300  0.48703600  0.74992700  1.0
  Bi  Bi11  1  0.37760300  0.89056700  0.74992700  1.0
  Bi  Bi12  1  0.30321400  0.51949400  0.92256800  1.0
  Bi  Bi13  1  0.30356800  0.51938200  0.57850700  1.0
  Bi  Bi14  1  0.48061800  0.78418500  0.57850700  1.0
  Bi  Bi15  1  0.48050600  0.78372000  0.92256800  1.0
  Bi  Bi16  1  0.51296400  0.62239700  0.74992700  1.0
  Bi  Bi17  1  0.48706900  0.37822000  0.25025600  1.0
  Bi  Bi18  1  0.51901400  0.21585400  0.07996800  1.0
  Bi  Bi19  1  0.51935300  0.21612000  0.42236300  1.0
  Bi  Bi20  1  0.69676700  0.48064700  0.42236300  1.0
  Bi  Bi21  1  0.69684000  0.48098600  0.07996800  1.0
  Bi  Bi22  1  0.62178000  0.10884900  0.25025600  1.0
  Bi  Bi23  1  0.89115100  0.51293100  0.25025600  1.0
  Bi  Bi24  1  0.78414600  0.30316000  0.07996800  1.0
  Bi  Bi25  1  0.78388000  0.30323300  0.42236300  1.0
  Cl  Cl26  1  0.06990300  0.81991600  0.75359600  1.0
  Cl  Cl27  1  0.08130300  0.82366200  0.09398600  1.0
  Cl  Cl28  1  0.07652900  0.84324200  0.40426200  1.0
  Cl  Cl29  1  0.06740900  0.43262100  0.09066000  1.0
  Cl  Cl30  1  0.06799600  0.43018800  0.40885000  1.0
  Cl  Cl31  1  0.19204900  0.69657900  0.25758300  1.0
  Cl  Cl32  1  0.36521200  0.93259100  0.09066000  1.0
  Cl  Cl33  1  0.36219200  0.93200400  0.40885000  1.0
  Cl  Cl34  1  0.15675800  0.23328600  0.40426200  1.0
  Cl  Cl35  1  0.17633800  0.25764100  0.09398600  1.0
  Cl  Cl36  1  0.30342100  0.49547000  0.25758300  1.0
  Cl  Cl37  1  0.18008400  0.24998700  0.75359600  1.0
  Cl  Cl38  1  0.50453000  0.80795100  0.25758300  1.0
  Cl  Cl39  1  0.25659100  0.08196900  0.59111000  1.0
  Cl  Cl40  1  0.23205400  0.07397000  0.90024600  1.0
  Cl  Cl41  1  0.25723900  0.07218700  0.25251100  1.0
  Cl  Cl42  1  0.43178200  0.36587700  0.59046500  1.0
  Cl  Cl43  1  0.42901300  0.36126400  0.90810000  1.0
  Cl  Cl44  1  0.56737900  0.63478800  0.09066000  1.0
  Cl  Cl45  1  0.56981200  0.63780800  0.40885000  1.0
  Cl  Cl46  1  0.75001300  0.93009700  0.75359600  1.0
  Cl  Cl47  1  0.74235900  0.91869700  0.09398600  1.0
  Cl  Cl48  1  0.76671400  0.92347100  0.40426200  1.0
  Cl  Cl49  1  0.49521600  0.19092900  0.75442000  1.0
  Cl  Cl50  1  0.81494700  0.74276100  0.25251100  1.0
  Cl  Cl51  1  0.69571300  0.50478400  0.75442000  1.0
  Cl  Cl52  1  0.84191600  0.76794600  0.90024600  1.0
  Cl  Cl53  1  0.82537700  0.74340900  0.59111000  1.0
  Cl  Cl54  1  0.63412300  0.06590500  0.59046500  1.0
  Cl  Cl55  1  0.63873600  0.06774900  0.90810000  1.0
  Cl  Cl56  1  0.80907100  0.30428700  0.75442000  1.0
  Cl  Cl57  1  0.93409500  0.56821800  0.59046500  1.0
  Cl  Cl58  1  0.93225100  0.57098700  0.90810000  1.0
  Cl  Cl59  1  0.91803100  0.17462300  0.59111000  1.0
  Cl  Cl60  1  0.92603000  0.15808400  0.90024600  1.0
  Cl  Cl61  1  0.92781300  0.18505300  0.25251100  1.0

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