Basic Information
Formula
Y5Bi2P
MP-ID
mp-3293478
Elements
3
Sites
32
Density
6.7651
g/cm³
Volume
877.23
ų
Cell a
8.0468
Å
Cell b
8.9340
Å
Cell c
12.2022
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 |
|---|---|---|---|
| 13.18 | 6.7176 | 19.2 | (1,0,1) |
| 14.52 | 6.1011 | 8.6 | (0,0,2) |
| 18.25 | 4.8617 | 8.7 | (1,0,2) |
| 19.88 | 4.4670 | 16.5 | (0,2,0) |
| 22.09 | 4.0234 | 7.2 | (2,0,0) |
| 23.28 | 3.8211 | 12.9 | (2,0,1) |
| 23.92 | 3.7197 | 5.3 | (1,2,1) |
| 24.52 | 3.6300 | 17.2 | (1,0,3) |
| 24.70 | 3.6042 | 3.0 | (0,2,2) |
| 25.35 | 3.5132 | 1.4 | (2,1,1) |
| 26.54 | 3.3588 | 2.4 | (2,0,2) |
| 28.39 | 3.1440 | 1.4 | (2,1,2) |
| 30.79 | 2.9037 | 100.0 | (2,2,1) |
| 31.27 | 2.8604 | 7.5 | (2,0,3) |
| 31.36 | 2.8525 | 41.2 | (1,0,4) |
| 31.76 | 2.8171 | 99.8 | (1,2,3) |
| 32.05 | 2.7929 | 7.3 | (1,3,0) |
| 32.90 | 2.7225 | 2.5 | (1,3,1) |
| 33.38 | 2.6846 | 29.5 | (2,2,2) |
| 34.23 | 2.6197 | 11.1 | (3,0,1) |
| 35.35 | 2.5395 | 2.5 | (1,3,2) |
| 35.64 | 2.5192 | 14.6 | (0,2,4) |
| 36.60 | 2.4555 | 22.2 | (3,0,2) |
| 37.41 | 2.4041 | 7.8 | (1,2,4) |
Energy Properties
Formation Energy/atom
-1.03822
eV/atom
Energy/atom
-29.48505
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4851
eV/atom
Volume/atom
27.41
ų
c/a Ratio
1.5164
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Y · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.125
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.600
Family
Interstitial Alloy
Matrix Element
Y · 0.625
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293478
Reference Citation
The crystal structure and related material properties of Y5Bi2P were obtained from the Materials Project database (MP-ID: mp-3293478, 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_Y5Bi2P
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.04683429
_cell_length_b 8.93402875
_cell_length_c 12.20221591
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Y5Bi2P
_chemical_formula_sum 'Y20 Bi8 P4'
_cell_volume 877.22521877
_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 0.85559185 0.75000000 0.79704682 1.0
Y Y1 1 0.14440815 0.25000000 0.20295318 1.0
Y Y2 1 0.35559185 0.25000000 0.70295318 1.0
Y Y3 1 0.64440815 0.75000000 0.29704682 1.0
Y Y4 1 0.37664756 0.75000000 0.70073504 1.0
Y Y5 1 0.62335244 0.25000000 0.29926496 1.0
Y Y6 1 0.87664756 0.25000000 0.79926496 1.0
Y Y7 1 0.12335244 0.75000000 0.20073504 1.0
Y Y8 1 0.96158790 0.75000000 0.50074232 1.0
Y Y9 1 0.03841210 0.25000000 0.49925768 1.0
Y Y10 1 0.46158790 0.25000000 0.99925768 1.0
Y Y11 1 0.53841210 0.75000000 0.00074232 1.0
Y Y12 1 0.68261850 0.04819329 0.56376483 1.0
Y Y13 1 0.31738150 0.95180671 0.43623517 1.0
Y Y14 1 0.18261850 0.95180671 0.93623517 1.0
Y Y15 1 0.31738150 0.54819329 0.43623517 1.0
Y Y16 1 0.81738150 0.04819329 0.06376483 1.0
Y Y17 1 0.68261850 0.45180671 0.56376483 1.0
Y Y18 1 0.81738150 0.45180671 0.06376483 1.0
Y Y19 1 0.18261850 0.54819329 0.93623517 1.0
Bi Bi20 1 0.57886450 0.49069942 0.82741044 1.0
Bi Bi21 1 0.42113550 0.50930058 0.17258956 1.0
Bi Bi22 1 0.07886450 0.50930058 0.67258956 1.0
Bi Bi23 1 0.42113550 0.99069942 0.17258956 1.0
Bi Bi24 1 0.92113550 0.49069942 0.32741044 1.0
Bi Bi25 1 0.57886450 0.00930058 0.82741044 1.0
Bi Bi26 1 0.92113550 0.00930058 0.32741044 1.0
Bi Bi27 1 0.07886450 0.99069942 0.67258956 1.0
P P28 1 0.56995147 0.75000000 0.51317329 1.0
P P29 1 0.43004853 0.25000000 0.48682671 1.0
P P30 1 0.06995147 0.25000000 0.98682671 1.0
P P31 1 0.93004853 0.75000000 0.01317329 1.0
