Sr3Bi
Traditional Materials TRAMP-ID: mp-972249 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Sr3Bi
MP-ID
mp-972249
Elements
2
Sites
8
Density
4.7406
g/cm³
Volume
330.56
ų
Cell a
7.7860
Å
Cell b
7.7860
Å
Cell c
6.2964
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 |
|---|---|---|---|
| 13.13 | 6.7428 | 13.3 | (1,0,-1,0) |
| 19.29 | 4.6020 | 23.5 | (1,0,-1,1) |
| 22.84 | 3.8930 | 12.0 | (2,-1,-1,0) |
| 26.44 | 3.3714 | 34.6 | (2,0,-2,0) |
| 28.35 | 3.1482 | 38.9 | (0,0,0,2) |
| 30.07 | 2.9722 | 50.0 | (2,-2,0,1) |
| 30.07 | 2.9722 | 100.0 | (2,0,-2,1) |
| 31.36 | 2.8526 | 3.7 | (1,0,-1,2) |
| 35.21 | 2.5486 | 1.1 | (3,-1,-2,0) |
| 36.71 | 2.4479 | 7.6 | (2,-1,-1,2) |
| 38.09 | 2.3624 | 12.4 | (3,-1,-2,1) |
| 39.15 | 2.3010 | 24.7 | (2,0,-2,2) |
| 40.12 | 2.2476 | 3.0 | (3,0,-3,0) |
| 45.25 | 2.0040 | 2.9 | (1,0,-1,3) |
| 45.81 | 1.9808 | 1.1 | (3,-1,-2,2) |
| 46.66 | 1.9465 | 29.6 | (4,-2,-2,0) |
| 49.85 | 1.8293 | 1.1 | (3,-3,0,2) |
| 49.85 | 1.8293 | 2.2 | (3,0,-3,2) |
| 50.94 | 1.7927 | 4.4 | (4,-1,-3,1) |
| 51.27 | 1.7818 | 33.9 | (2,0,-2,3) |
| 54.43 | 1.6857 | 4.7 | (4,0,-4,0) |
| 55.50 | 1.6556 | 23.7 | (4,-2,-2,2) |
| 55.50 | 1.6556 | 11.8 | (2,2,-4,2) |
| 56.51 | 1.6284 | 25.1 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.51533
eV/atom
Energy/atom
-26.50014
eV/atom
Energy above Hull
0.1797
eV/atom
Uncorrected Energy
-2.6422
eV/atom
Volume/atom
41.32
ų
c/a Ratio
0.8087
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3212
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000970
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sr · 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
0.602
Family
Binary Alloy
Matrix Element
Sr · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-972249
Reference Citation
The crystal structure and related material properties of Sr3Bi were obtained from the Materials Project database (MP-ID: mp-972249, 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_Sr3Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.78594684
_cell_length_b 7.78594684
_cell_length_c 6.29638100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000715
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr3Bi
_chemical_formula_sum 'Sr6 Bi2'
_cell_volume 330.55556163
_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 0.17117100 0.34234100 0.25000000 1.0
Sr Sr1 1 0.65765900 0.82882900 0.25000000 1.0
Sr Sr2 1 0.17117100 0.82882900 0.25000000 1.0
Sr Sr3 1 0.82882900 0.65765900 0.75000000 1.0
Sr Sr4 1 0.34234100 0.17117100 0.75000000 1.0
Sr Sr5 1 0.82882900 0.17117100 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
