Basic Information
Formula
Ba5In4Bi5
MP-ID
mp-31407
Elements
3
Sites
28
Density
6.8278
g/cm³
Volume
1,065.63
ų
Cell a
10.7886
Å
Cell b
10.7886
Å
Cell c
9.1554
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4nc
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 11.60 | 7.6287 | 3.9 | (1,1,0) |
| 12.68 | 6.9806 | 1.8 | (1,0,1) |
| 18.39 | 4.8248 | 15.8 | (2,1,0) |
| 19.39 | 4.5777 | 8.2 | (0,0,2) |
| 20.81 | 4.2684 | 7.5 | (2,1,1) |
| 25.52 | 3.4903 | 1.5 | (2,0,2) |
| 26.12 | 3.4117 | 44.1 | (3,1,0) |
| 26.63 | 3.3472 | 15.2 | (3,0,1) |
| 26.85 | 3.3208 | 100.0 | (2,1,2) |
| 27.91 | 3.1969 | 57.2 | (3,1,1) |
| 29.86 | 2.9922 | 2.6 | (3,2,0) |
| 30.44 | 2.9366 | 38.6 | (1,0,3) |
| 30.51 | 2.9304 | 7.3 | (2,2,2) |
| 31.45 | 2.8442 | 21.5 | (3,2,1) |
| 32.74 | 2.7355 | 44.1 | (3,1,2) |
| 33.22 | 2.6972 | 2.0 | (4,0,0) |
| 34.27 | 2.6166 | 2.2 | (4,1,0) |
| 34.78 | 2.5792 | 8.1 | (2,1,3) |
| 35.30 | 2.5429 | 1.7 | (3,3,0) |
| 35.69 | 2.5159 | 5.8 | (4,1,1) |
| 35.85 | 2.5046 | 5.0 | (3,2,2) |
| 37.27 | 2.4124 | 21.6 | (4,2,0) |
| 38.60 | 2.3328 | 40.5 | (4,2,1) |
| 38.70 | 2.3269 | 4.9 | (3,0,3) |
Energy Properties
Formation Energy/atom
-0.64373
eV/atom
Energy/atom
-3.50671
eV/atom
Energy above Hull
0.0014
eV/atom
Uncorrected Energy
-3.5067
eV/atom
Volume/atom
38.06
ų
c/a Ratio
0.8486
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0164
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ba · 0.357
Element Family
N/A
Solute Fraction
0.643
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.439
Family
Ba-rich Multi-Component
Matrix Element
Ba · 0.357
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31407
Reference Citation
The crystal structure and related material properties of Ba5In4Bi5 were obtained from the Materials Project database (MP-ID: mp-31407, 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
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_Ba5In4Bi5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78858300
_cell_length_b 10.78858300
_cell_length_c 9.15539300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba5In4Bi5
_chemical_formula_sum 'Ba10 In8 Bi10'
_cell_volume 1065.62844707
_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
Ba Ba0 1 0.00000000 0.00000000 0.19846800 1.0
Ba Ba1 1 0.50000000 0.50000000 0.69846800 1.0
Ba Ba2 1 0.18999000 0.60529400 0.37417200 1.0
Ba Ba3 1 0.60529400 0.81001000 0.37417200 1.0
Ba Ba4 1 0.39470600 0.18999000 0.37417200 1.0
Ba Ba5 1 0.81001000 0.39470600 0.37417200 1.0
Ba Ba6 1 0.68999000 0.89470600 0.87417200 1.0
Ba Ba7 1 0.31001000 0.10529400 0.87417200 1.0
Ba Ba8 1 0.89470600 0.31001000 0.87417200 1.0
Ba Ba9 1 0.10529400 0.68999000 0.87417200 1.0
In In10 1 0.68443500 0.57214200 0.03102700 1.0
In In11 1 0.31556500 0.42785800 0.03102700 1.0
In In12 1 0.42785800 0.68443500 0.03102700 1.0
In In13 1 0.57214200 0.31556500 0.03102700 1.0
In In14 1 0.92785800 0.81556500 0.53102700 1.0
In In15 1 0.81556500 0.07214200 0.53102700 1.0
In In16 1 0.18443500 0.92785800 0.53102700 1.0
In In17 1 0.07214200 0.18443500 0.53102700 1.0
Bi Bi18 1 0.00000000 0.00000000 0.81215200 1.0
Bi Bi19 1 0.50000000 0.50000000 0.31215200 1.0
Bi Bi20 1 0.89026600 0.69038600 0.19259100 1.0
Bi Bi21 1 0.10973400 0.30961400 0.19259100 1.0
Bi Bi22 1 0.30961400 0.89026600 0.19259100 1.0
Bi Bi23 1 0.69038600 0.10973400 0.19259100 1.0
Bi Bi24 1 0.80961400 0.60973400 0.69259100 1.0
Bi Bi25 1 0.60973400 0.19038600 0.69259100 1.0
Bi Bi26 1 0.39026600 0.80961400 0.69259100 1.0
Bi Bi27 1 0.19038600 0.39026600 0.69259100 1.0
