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Ba8Bi2F17

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-676105 · Space group: R3m (#160)

Basic Information

Formula
Ba8Bi2F17
MP-ID
mp-676105
Elements
3
Sites
27
Density
5.0028
g/cm³
Volume
610.59
ų
Cell a
4.3924
Å
Cell b
4.3924
Å
Cell c
44.4808
Å
α Angle
60.41
°
β Angle
60.41
°
γ Angle
60.00
°
Space Group
R3m
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
2.42 36.5436 78.0 (0,0,1)
4.84 18.2718 4.3 (0,0,2)
9.68 9.1359 4.0 (0,0,4)
12.11 7.3087 1.6 (0,0,5)
14.54 6.0906 1.5 (0,0,6)
23.74 3.7480 3.1 (1,1,5)
24.36 3.6544 51.0 (0,0,10)
24.77 3.5938 100.0 (1,1,10)
24.77 3.5938 50.0 (0,1,0)
25.69 3.4675 2.1 (1,1,11)
26.84 3.3221 1.4 (0,0,11)
28.56 3.1252 60.1 (1,1,0)
30.06 2.9732 1.6 (1,1,-1)
40.57 2.2237 39.0 (1,1,20)
40.57 2.2237 19.5 (0,1,-10)
41.10 2.1962 39.2 (2,1,10)
41.10 2.1962 19.6 (1,-1,0)
41.18 2.1923 1.1 (2,1,11)
42.69 2.1179 1.2 (1,1,21)
47.89 1.8996 23.4 (1,0,20)
48.35 1.8824 24.1 (2,1,20)
48.35 1.8824 24.1 (1,-1,10)
48.58 1.8740 16.2 (2,2,10)
48.58 1.8740 8.1 (0,2,10)
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Energy Properties

Formation Energy/atom
-3.36639
eV/atom
Energy/atom
-5.42860
eV/atom
Energy above Hull
0.4736
eV/atom
Uncorrected Energy
-5.1377
eV/atom
Volume/atom
22.61
ų
c/a Ratio
10.1267

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.4135
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.005590
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
F · 0.630
Element Family
Metalloid-Nonmetal
Solute Fraction
0.370
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8445
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0211
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
70.595%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.4101
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7687
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.356
Family
F-rich Multi-Component
Matrix Element
F · 0.630

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-676105
Reference Citation

The crystal structure and related material properties of Ba8Bi2F17 were obtained from the Materials Project database (MP-ID: mp-676105, 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…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ba8Bi2F17
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39242268
_cell_length_b   4.39242224
_cell_length_c   44.48082495
_cell_angle_alpha   60.41307339
_cell_angle_beta   60.41307689
_cell_angle_gamma   59.99999434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba8Bi2F17
_chemical_formula_sum   'Ba8 Bi2 F17'
_cell_volume   610.58982944
_cell_formula_units_Z   1
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
  Ba  Ba0  1  0.00885781  0.00885781  0.99734266  1.0
  Ba  Ba1  1  0.99809506  0.99809506  0.30057148  1.0
  Ba  Ba2  1  0.99930372  0.99930372  0.10020889  1.0
  Ba  Ba3  1  0.00061880  0.00061880  0.19981436  1.0
  Ba  Ba4  1  0.98152227  0.98152227  0.50554332  1.0
  Ba  Ba5  1  0.99876612  0.99876612  0.40037017  1.0
  Ba  Ba6  1  -0.00047744  -0.00047744  0.70014323  1.0
  Ba  Ba7  1  0.01345424  0.01345424  0.89596373  1.0
  Bi  Bi8  1  0.98977472  0.98977472  0.60306759  1.0
  Bi  Bi9  1  0.00816396  0.00816396  0.79755081  1.0
  F  F10  1  0.24781611  0.24781611  0.12565517  1.0
  F  F11  1  0.75366350  0.75366350  0.07390095  1.0
  F  F12  1  0.24747409  0.24747409  0.32575777  1.0
  F  F13  1  0.74918449  0.74918449  0.17524465  1.0
  F  F14  1  0.75223081  0.75223081  0.27433076  1.0
  F  F15  1  0.25688395  0.25688395  0.52293481  1.0
  F  F16  1  0.74592931  0.74592931  0.37622121  1.0
  F  F17  1  0.25186098  0.25186098  0.62444171  1.0
  F  F18  1  0.76198244  0.76198244  0.47140527  1.0
  F  F19  1  0.24296638  0.24296638  0.72711008  1.0
  F  F20  1  0.74271668  0.74271668  0.57718499  1.0
  F  F21  1  0.25737451  0.25737451  0.82278765  1.0
  F  F22  1  0.74862912  0.74862912  0.67541126  1.0
  F  F23  1  0.24897719  0.24897719  0.92530684  1.0
  F  F24  1  0.74603310  0.74603310  0.77619007  1.0
  F  F25  1  0.75153047  0.75153047  0.87454086  1.0
  F  F26  1  0.74666761  0.74666761  0.97599972  1.0
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