Sr4Bi3
传统材料 TRAMP-ID: mp-30893 · Space group: I-43d (#220)
Basic Information
Formula
Sr4Bi3
MP-ID
mp-30893
Elements
2
Sites
14
Density
6.1419
g/cm³
Volume
528.52
ų
Cell a
8.8219
Å
Cell b
8.8219
Å
Cell c
8.8219
Å
α Angle
109.47
°
β Angle
109.47
°
γ Angle
109.47
°
Space Group
I-43d
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cI
Stability
No
Packing Fraction
0.6802
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 |
|---|---|---|---|
| 21.37 | 4.1587 | 10.9 | (0,2,-1) |
| 21.37 | 4.1587 | 54.6 | (2,0,-1) |
| 24.72 | 3.6015 | 2.4 | (2,0,-2) |
| 27.69 | 3.2213 | 50.0 | (2,1,-2) |
| 27.69 | 3.2213 | 100.0 | (2,-1,-2) |
| 32.90 | 2.7225 | 97.3 | (3,0,-2) |
| 35.24 | 2.5467 | 1.3 | (2,2,-2) |
| 39.57 | 2.2778 | 47.1 | (3,1,-3) |
| 41.58 | 2.1718 | 31.4 | (4,-1,-2) |
| 43.52 | 2.0793 | 15.8 | (4,0,-2) |
| 45.40 | 1.9978 | 6.5 | (3,2,-3) |
| 45.40 | 1.9978 | 29.8 | (4,0,-3) |
| 48.98 | 1.8598 | 7.6 | (4,1,-3) |
| 50.70 | 1.8008 | 1.2 | (4,0,-4) |
| 50.70 | 1.8008 | 1.2 | (4,-4,0) |
| 55.62 | 1.6525 | 56.8 | (4,-3,-3) |
| 57.19 | 1.6106 | 15.4 | (4,2,-4) |
| 58.74 | 1.5718 | 24.5 | (5,0,-4) |
| 61.77 | 1.5019 | 5.3 | (5,1,-2) |
| 63.25 | 1.4703 | 11.7 | (6,-2,-2) |
| 64.71 | 1.4406 | 1.4 | (4,3,-4) |
| 66.15 | 1.4126 | 10.8 | (5,1,-5) |
| 67.58 | 1.3862 | 29.5 | (5,2,-4) |
| 67.58 | 1.3862 | 10.0 | (5,-3,2) |
Energy Properties
Formation Energy/atom
-1.04744
eV/atom
Energy/atom
-34.77450
eV/atom
Energy above Hull
0.0047
eV/atom
Uncorrected Energy
-34.7745
eV/atom
Volume/atom
37.75
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
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
Sr · 0.571
Element Family
N/A
Solute Fraction
0.429
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.650
Family
Binary Alloy
Matrix Element
Sr · 0.571
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30893
Reference Citation
The crystal structure and related material properties of Sr4Bi3 were obtained from the Materials Project database (MP-ID: mp-30893, 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_Sr4Bi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.82185533
_cell_length_b 8.82185552
_cell_length_c 8.82185542
_cell_angle_alpha 109.47122279
_cell_angle_beta 109.47122316
_cell_angle_gamma 109.47121769
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr4Bi3
_chemical_formula_sum 'Sr8 Bi6'
_cell_volume 528.51571847
_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
Sr Sr0 1 0.64541381 0.64541381 0.64541381 1.0
Sr Sr1 1 0.35458619 0.50000000 0.00000000 1.0
Sr Sr2 1 0.50000000 0.00000000 0.35458619 1.0
Sr Sr3 1 -0.00000000 0.35458619 0.50000000 1.0
Sr Sr4 1 0.50000000 0.00000000 0.85458619 1.0
Sr Sr5 1 -0.00000000 0.85458619 0.50000000 1.0
Sr Sr6 1 0.14541381 0.14541381 0.14541381 1.0
Sr Sr7 1 0.85458619 0.50000000 0.00000000 1.0
Bi Bi8 1 0.75000000 0.87500000 0.12500000 1.0
Bi Bi9 1 0.62500000 0.37500000 0.25000000 1.0
Bi Bi10 1 0.87500000 0.12500000 0.75000000 1.0
Bi Bi11 1 0.12500000 0.75000000 0.87500000 1.0
Bi Bi12 1 0.37500000 0.25000000 0.62500000 1.0
Bi Bi13 1 0.25000000 0.62500000 0.37500000 1.0
