La9B3C6I5

High-Entropy Materials HEA

MP-ID: mp-679979 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

La9B3C6I5

MP-ID

mp-679979

Elements

Sites

Density

5.8998

g/cm³

Volume

1,119.74

Å³

Cell a

3.9800

Cell b

8.3084

Cell c

33.8625

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Orthorhombic P

Stability

Yes

Packing Fraction

0.5240

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
10.65	8.3084	3.0	(0,1,0)
13.23	6.6912	2.1	(0,1,3)
15.70	5.6438	2.1	(0,0,6)
16.89	5.2494	3.9	(0,1,5)
20.99	4.2328	11.9	(0,0,8)
23.59	3.7716	5.5	(0,1,8)
23.70	3.7535	62.9	(1,0,3)
24.80	3.5894	5.0	(1,1,0)
25.37	3.5114	11.0	(1,1,2)
25.97	3.4313	19.6	(1,0,5)
26.32	3.3863	1.6	(0,0,10)
26.64	3.3456	15.5	(0,2,6)
26.98	3.3046	12.0	(1,1,4)
28.32	3.1516	72.1	(0,2,7)
28.46	3.1358	99.8	(0,1,10)
29.05	3.0735	9.2	(1,0,7)
29.49	3.0287	100.0	(1,1,6)
30.14	2.9649	31.2	(0,2,8)
30.98	2.8866	19.1	(0,1,11)
31.02	2.8826	55.1	(1,1,7)
31.12	2.8739	15.6	(1,2,0)
31.24	2.8636	12.0	(1,2,1)
31.58	2.8334	28.2	(1,2,2)
31.71	2.8219	1.1	(0,0,12)

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Energy Properties

Formation Energy/atom

-0.86859

eV/atom

Energy/atom

-6.41068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-6.3283

eV/atom

Volume/atom

24.34

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1492

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000130

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

La · 0.391

Element Family

Lanthanide

Solute Fraction

0.609

Interstitial Fraction

0.391

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3151

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.9339

J/mol·K

Ω Parameter

0.4442

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.394%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6980

smaller = more stable mixing

VEC

3.696

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.653

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9487

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacbqxx aaaeaykc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-679979

Reference Citation

The crystal structure and related material properties of La9B3C6I5 were obtained from the Materials Project database (MP-ID: mp-679979, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_La9B3C6I5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.97998200
_cell_length_b   8.30836800
_cell_length_c   33.86252300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La9B3C6I5
_chemical_formula_sum   'La18 B6 C12 I10'
_cell_volume   1119.73729976
_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
  La  La0  1  0.50000000  0.92284400  0.84520900  1.0
  La  La1  1  0.50000000  0.18446700  0.75907600  1.0
  La  La2  1  0.00000000  0.81553300  0.74092400  1.0
  La  La3  1  0.00000000  0.43522200  0.00000000  1.0
  La  La4  1  0.00000000  0.07715600  0.34520900  1.0
  La  La5  1  0.00000000  0.66301000  0.61559300  1.0
  La  La6  1  0.50000000  0.94572500  0.44373500  1.0
  La  La7  1  0.00000000  0.05427500  0.05626500  1.0
  La  La8  1  0.50000000  0.33699000  0.88440700  1.0
  La  La9  1  0.50000000  0.94572500  0.55626500  1.0
  La  La10  1  0.00000000  0.05427500  0.94373500  1.0
  La  La11  1  0.00000000  0.66301000  0.38440700  1.0
  La  La12  1  0.00000000  0.07715600  0.65479100  1.0
  La  La13  1  0.00000000  0.81553300  0.25907600  1.0
  La  La14  1  0.50000000  0.56477800  0.50000000  1.0
  La  La15  1  0.50000000  0.33699000  0.11559300  1.0
  La  La16  1  0.50000000  0.18446700  0.24092400  1.0
  La  La17  1  0.50000000  0.92284400  0.15479100  1.0
  B  B18  1  0.00000000  0.77765400  0.50000000  1.0
  B  B19  1  0.50000000  0.86971500  0.67026100  1.0
  B  B20  1  0.50000000  0.22234600  0.00000000  1.0
  B  B21  1  0.00000000  0.13028500  0.17026100  1.0
  B  B22  1  0.00000000  0.13028500  0.82973900  1.0
  B  B23  1  0.50000000  0.86971500  0.32973900  1.0
  C  C24  1  0.50000000  0.86661000  0.37373200  1.0
  C  C25  1  0.50000000  0.97023700  0.70669500  1.0
  C  C26  1  0.00000000  0.02976300  0.20669500  1.0
  C  C27  1  0.50000000  0.26376500  0.04286400  1.0
  C  C28  1  0.00000000  0.73623500  0.54286400  1.0
  C  C29  1  0.00000000  0.02976300  0.79330500  1.0
  C  C30  1  0.50000000  0.26376500  0.95713600  1.0
  C  C31  1  0.50000000  0.97023700  0.29330500  1.0
  C  C32  1  0.00000000  0.13339000  0.87373200  1.0
  C  C33  1  0.50000000  0.86661000  0.62626800  1.0
  C  C34  1  0.00000000  0.13339000  0.12626800  1.0
  C  C35  1  0.00000000  0.73623500  0.45713600  1.0
  I  I36  1  0.00000000  0.42977800  0.70133900  1.0
  I  I37  1  0.50000000  0.33004900  0.40294300  1.0
  I  I38  1  0.00000000  0.66995100  0.90294300  1.0
  I  I39  1  0.00000000  0.66995100  0.09705700  1.0
  I  I40  1  0.50000000  0.57022200  0.20133900  1.0
  I  I41  1  0.00000000  0.20798100  0.50000000  1.0
  I  I42  1  0.50000000  0.33004900  0.59705700  1.0
  I  I43  1  0.50000000  0.79201900  0.00000000  1.0
  I  I44  1  0.00000000  0.42977800  0.29866100  1.0
  I  I45  1  0.50000000  0.57022200  0.79866100  1.0

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