Basic Information
Formula
LiPt2
MP-ID
mp-30764
Elements
2
Sites
6
Density
13.1387
g/cm³
Volume
100.38
ų
Cell a
5.2166
Å
Cell b
5.2166
Å
Cell c
5.2166
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fd-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.86 | 4.2593 | 100.0 | (1,0,0) |
| 40.56 | 2.2244 | 5.0 | (2,1,0) |
| 40.56 | 2.2244 | 54.7 | (1,1,-1) |
| 42.45 | 2.1297 | 33.8 | (2,0,0) |
| 42.45 | 2.1297 | 33.8 | (2,2,2) |
| 49.42 | 1.8443 | 32.0 | (2,2,0) |
| 54.19 | 1.6925 | 14.1 | (2,0,-1) |
| 54.19 | 1.6925 | 10.1 | (1,-2,0) |
| 65.77 | 1.4198 | 2.4 | (3,0,0) |
| 65.77 | 1.4198 | 15.8 | (3,2,0) |
| 65.77 | 1.4198 | 1.2 | (0,3,0) |
| 72.47 | 1.3041 | 3.6 | (2,0,-2) |
| 72.47 | 1.3041 | 14.6 | (4,2,2) |
| 72.48 | 1.3041 | 3.6 | (2,4,2) |
| 76.37 | 1.2470 | 3.0 | (3,1,-1) |
| 76.37 | 1.2470 | 11.1 | (4,2,1) |
| 76.37 | 1.2470 | 3.7 | (1,3,-1) |
| 86.51 | 1.1250 | 1.8 | (4,1,0) |
| 86.51 | 1.1250 | 1.8 | (1,0,4) |
| 86.51 | 1.1250 | 3.6 | (4,4,3) |
| 87.76 | 1.1122 | 11.2 | (4,2,0) |
| 87.76 | 1.1122 | 13.5 | (2,0,4) |
| 87.76 | 1.1122 | 2.2 | (2,4,0) |
Energy Properties
Formation Energy/atom
-0.49592
eV/atom
Energy/atom
-35.61664
eV/atom
Energy above Hull
0.0433
eV/atom
Uncorrected Energy
-35.6166
eV/atom
Volume/atom
16.73
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
135.254
GPa
GVRH
64.550
GPa
Young's Modulus E
167.072
GPa
Poisson Ratio ν
0.294
Pugh Ratio K/G
2.095
Vickers Hardness Est.
6.637
GPa
Ductility
Brittle
Anisotropy
0.575
Lame λ
92.221
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.667
Element Family
5d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.5750
Homogeneous Poisson ν
0.2940
Debye Temperature
287.9
K
Sound Velocity
2,474.0
m/s
Homogeneity
0.2940
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30764
Reference Citation
The crystal structure and related material properties of LiPt2 were obtained from the Materials Project database (MP-ID: mp-30764, 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_LiPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.21655633
_cell_length_b 5.21655554
_cell_length_c 5.21655614
_cell_angle_alpha 60.00000256
_cell_angle_beta 60.00000752
_cell_angle_gamma 60.00000382
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiPt2
_chemical_formula_sum 'Li2 Pt4'
_cell_volume 100.37756825
_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
Li Li0 1 0.87500000 0.87500000 0.87500000 1.0
Li Li1 1 0.12500000 0.12500000 0.12500000 1.0
Pt Pt2 1 0.50000000 0.50000000 0.50000000 1.0
Pt Pt3 1 0.50000000 0.50000000 0.00000000 1.0
Pt Pt4 1 0.00000000 0.50000000 0.50000000 1.0
Pt Pt5 1 0.50000000 -0.00000000 0.50000000 1.0
