Y5Bi3
Traditional Materials TRAMP-ID: mp-624187 · Space group: Pnma (#62)
Basic Information
Formula
Y5Bi3
MP-ID
mp-624187
Elements
2
Sites
32
Density
7.4857
g/cm³
Volume
950.73
ų
Cell a
8.2742
Å
Cell b
9.4901
Å
Cell c
12.1077
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
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 |
|---|---|---|---|
| 11.85 | 7.4691 | 1.3 | (0,1,1) |
| 15.99 | 5.5443 | 8.6 | (1,1,1) |
| 18.70 | 4.7451 | 1.3 | (0,2,0) |
| 20.45 | 4.3439 | 3.9 | (1,1,2) |
| 21.48 | 4.1371 | 15.4 | (2,0,0) |
| 22.71 | 3.9149 | 22.4 | (2,0,1) |
| 22.82 | 3.8972 | 55.4 | (1,2,1) |
| 23.46 | 3.7924 | 7.6 | (2,1,0) |
| 23.83 | 3.7346 | 27.6 | (0,2,2) |
| 23.96 | 3.7140 | 4.4 | (0,1,3) |
| 24.54 | 3.6274 | 64.0 | (1,0,3) |
| 26.18 | 3.4039 | 1.5 | (1,2,2) |
| 26.30 | 3.3883 | 2.9 | (1,1,3) |
| 27.76 | 3.2139 | 4.6 | (2,1,2) |
| 28.63 | 3.1183 | 2.3 | (2,2,0) |
| 29.18 | 3.0606 | 6.5 | (0,3,1) |
| 29.51 | 3.0269 | 4.8 | (0,0,4) |
| 29.58 | 3.0198 | 92.7 | (2,2,1) |
| 30.95 | 2.8889 | 24.7 | (2,0,3) |
| 31.03 | 2.8818 | 84.1 | (1,2,3) |
| 31.16 | 2.8705 | 33.7 | (1,3,1) |
| 31.47 | 2.8427 | 70.4 | (1,0,4) |
| 32.29 | 2.7722 | 100.0 | (2,2,2) |
| 32.39 | 2.7637 | 12.0 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.84113
eV/atom
Energy/atom
-35.47548
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-35.4755
eV/atom
Volume/atom
29.71
ų
c/a Ratio
1.4633
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0020
μB
Mag. Ordering
Unknown
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
Y · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.679
Family
Binary Alloy
Matrix Element
Y · 0.625
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-624187
Reference Citation
The crystal structure and related material properties of Y5Bi3 were obtained from the Materials Project database (MP-ID: mp-624187, 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_Y5Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.27423150
_cell_length_b 9.49009268
_cell_length_c 12.10767039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Bi3
_chemical_formula_sum 'Y20 Bi12'
_cell_volume 950.73331162
_cell_formula_units_Z 4
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
Y Y0 1 0.68548936 0.75000000 0.78142284 1.0
Y Y1 1 0.85514059 0.75000000 0.28615381 1.0
Y Y2 1 0.31451064 0.25000000 0.21857716 1.0
Y Y3 1 0.80559411 0.06221366 0.55985034 1.0
Y Y4 1 0.14485941 0.25000000 0.71384619 1.0
Y Y5 1 0.69440589 0.56221366 0.05985034 1.0
Y Y6 1 0.02675049 0.75000000 0.98889579 1.0
Y Y7 1 0.97324951 0.25000000 0.01110421 1.0
Y Y8 1 0.69440589 0.93778634 0.05985034 1.0
Y Y9 1 0.64485941 0.25000000 0.78615381 1.0
Y Y10 1 0.80559411 0.43778634 0.55985034 1.0
Y Y11 1 0.52675049 0.75000000 0.51110421 1.0
Y Y12 1 0.81451064 0.25000000 0.28142284 1.0
Y Y13 1 0.30559411 0.06221366 0.94014966 1.0
Y Y14 1 0.30559411 0.43778634 0.94014966 1.0
Y Y15 1 0.19440589 0.56221366 0.44014966 1.0
Y Y16 1 0.19440589 0.93778634 0.44014966 1.0
Y Y17 1 0.18548936 0.75000000 0.71857716 1.0
Y Y18 1 0.47324951 0.25000000 0.48889579 1.0
Y Y19 1 0.35514059 0.75000000 0.21384619 1.0
Bi Bi20 1 0.08905418 0.25000000 0.45874551 1.0
Bi Bi21 1 0.56618258 0.50400354 0.32652519 1.0
Bi Bi22 1 0.06618258 0.99599646 0.17347481 1.0
Bi Bi23 1 0.93381742 0.00400354 0.82652519 1.0
Bi Bi24 1 0.43381742 0.00400354 0.67347481 1.0
Bi Bi25 1 0.41094582 0.75000000 0.95874551 1.0
Bi Bi26 1 0.58905418 0.25000000 0.04125449 1.0
Bi Bi27 1 0.93381742 0.49599646 0.82652519 1.0
Bi Bi28 1 0.91094582 0.75000000 0.54125449 1.0
Bi Bi29 1 0.56618258 0.99599646 0.32652519 1.0
Bi Bi30 1 0.06618258 0.50400354 0.17347481 1.0
Bi Bi31 1 0.43381742 0.49599646 0.67347481 1.0
