Re3Bi
Traditional Materials TRAMP-ID: mp-974568 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Re3Bi
MP-ID
mp-974568
Elements
2
Sites
8
Density
16.2105
g/cm³
Volume
157.26
ų
Cell a
6.4985
Å
Cell b
6.4985
Å
Cell c
4.2999
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.75 | 5.6279 | 15.8 | (1,0,-1,0) |
| 26.08 | 3.4168 | 5.2 | (1,0,-1,1) |
| 27.45 | 3.2493 | 2.2 | (2,-1,-1,0) |
| 31.80 | 2.8139 | 16.9 | (2,0,-2,0) |
| 31.80 | 2.8139 | 8.5 | (2,-2,0,0) |
| 38.22 | 2.3546 | 100.0 | (2,0,-2,1) |
| 42.03 | 2.1500 | 20.9 | (0,0,0,2) |
| 42.50 | 2.1271 | 3.9 | (2,1,-3,0) |
| 42.50 | 2.1271 | 7.9 | (3,-1,-2,0) |
| 45.14 | 2.0084 | 2.2 | (1,0,-1,2) |
| 47.70 | 1.9066 | 1.7 | (3,-1,-2,1) |
| 53.28 | 1.7195 | 14.7 | (3,0,-3,1) |
| 53.65 | 1.7084 | 11.9 | (2,0,-2,2) |
| 56.66 | 1.6246 | 13.6 | (4,-2,-2,0) |
| 61.30 | 1.5121 | 5.4 | (3,-1,-2,2) |
| 61.30 | 1.5121 | 2.7 | (3,-2,-1,2) |
| 63.39 | 1.4672 | 2.7 | (3,1,-4,1) |
| 63.39 | 1.4672 | 5.4 | (4,-1,-3,1) |
| 66.45 | 1.4070 | 2.6 | (4,0,-4,0) |
| 70.41 | 1.3372 | 7.1 | (4,0,-4,1) |
| 72.99 | 1.2962 | 13.0 | (4,-2,-2,2) |
| 73.32 | 1.2911 | 5.1 | (5,-2,-3,0) |
| 74.26 | 1.2772 | 14.8 | (2,0,-2,3) |
| 77.13 | 1.2366 | 1.9 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
0.98907
eV/atom
Energy/atom
-52.94446
eV/atom
Energy above Hull
0.9891
eV/atom
Uncorrected Energy
-9.3168
eV/atom
Volume/atom
19.66
ų
c/a Ratio
0.6617
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Re · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.521
Family
Binary Alloy
Matrix Element
Re · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-974568
Reference Citation
The crystal structure and related material properties of Re3Bi were obtained from the Materials Project database (MP-ID: mp-974568, 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_Re3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49851965
_cell_length_b 6.49851965
_cell_length_c 4.29990300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999641
_symmetry_Int_Tables_number 1
_chemical_formula_structural Re3Bi
_chemical_formula_sum 'Re6 Bi2'
_cell_volume 157.25996643
_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
Re Re0 1 0.13631300 0.27262700 0.25000000 1.0
Re Re1 1 0.72737300 0.86368700 0.25000000 1.0
Re Re2 1 0.13631300 0.86368700 0.25000000 1.0
Re Re3 1 0.86368700 0.72737300 0.75000000 1.0
Re Re4 1 0.27262700 0.13631300 0.75000000 1.0
Re Re5 1 0.86368700 0.13631300 0.75000000 1.0
Bi Bi6 1 0.33333300 0.66666700 0.75000000 1.0
Bi Bi7 1 0.66666700 0.33333300 0.25000000 1.0
