Basic Information
Formula
Li2SbPt
MP-ID
mp-3158
Elements
3
Sites
4
Density
8.7827
g/cm³
Volume
62.53
ų
Cell a
4.4552
Å
Cell b
4.4552
Å
Cell c
4.4552
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
Stability
Yes
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.47 | 3.6377 | 100.0 | (1,1,1) |
| 28.33 | 3.1503 | 5.2 | (1,1,0) |
| 40.49 | 2.2276 | 72.6 | (2,1,1) |
| 40.49 | 2.2276 | 14.5 | (1,0,-1) |
| 47.88 | 1.8997 | 4.2 | (1,2,2) |
| 47.88 | 1.8997 | 41.7 | (2,0,1) |
| 47.88 | 1.8997 | 4.2 | (2,1,0) |
| 50.16 | 1.8188 | 1.2 | (2,2,2) |
| 58.61 | 1.5752 | 9.8 | (2,0,2) |
| 58.61 | 1.5752 | 4.9 | (2,2,0) |
| 64.46 | 1.4455 | 5.2 | (2,3,2) |
| 64.46 | 1.4455 | 12.0 | (2,-1,0) |
| 64.46 | 1.4455 | 3.4 | (2,0,-1) |
| 66.35 | 1.4089 | 1.5 | (3,1,2) |
| 73.66 | 1.2861 | 15.0 | (3,3,2) |
| 73.66 | 1.2861 | 12.5 | (3,0,1) |
| 73.66 | 1.2861 | 2.5 | (3,1,0) |
| 78.96 | 1.2126 | 3.9 | (3,3,3) |
| 78.96 | 1.2126 | 7.8 | (3,3,1) |
| 78.96 | 1.2126 | 3.9 | (3,0,0) |
| 87.60 | 1.1138 | 3.3 | (2,4,2) |
| 87.60 | 1.1138 | 4.9 | (2,-2,0) |
| 87.60 | 1.1138 | 1.6 | (2,0,-2) |
Energy Properties
Formation Energy/atom
-0.76286
eV/atom
Energy/atom
-21.25472
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.2547
eV/atom
Volume/atom
15.63
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
KVRH
79.179
GPa
GVRH
28.960
GPa
Young's Modulus E
77.439
GPa
Poisson Ratio ν
0.337
Pugh Ratio K/G
2.734
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
4.664
Lame λ
59.872
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.509
Family
Li-rich Multi-Component
Matrix Element
Li · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3158
Reference Citation
The crystal structure and related material properties of Li2SbPt were obtained from the Materials Project database (MP-ID: mp-3158, 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_Li2SbPt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45521083
_cell_length_b 4.45521142
_cell_length_c 4.45521118
_cell_angle_alpha 59.99999433
_cell_angle_beta 59.99998999
_cell_angle_gamma 59.99999763
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2SbPt
_chemical_formula_sum 'Li2 Sb1 Pt1'
_cell_volume 62.53019977
_cell_formula_units_Z 1
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
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.75000000 0.75000000 0.75000000 1.0
Sb Sb2 1 -0.00000000 -0.00000000 -0.00000000 1.0
Pt Pt3 1 0.25000000 0.25000000 0.25000000 1.0
