Basic Information
Formula
Li2H2Pt
MP-ID
mp-644136
Elements
3
Sites
5
Density
7.1665
g/cm³
Volume
48.89
ų
Cell a
5.4780
Å
Cell b
5.4780
Å
Cell c
5.4780
Å
α Angle
147.99
°
β Angle
145.72
°
γ Angle
47.60
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 17.70 | 5.0121 | 100.0 | (1,1,-1) |
| 29.06 | 3.0730 | 60.2 | (1,0,0) |
| 30.91 | 2.8927 | 51.4 | (0,1,0) |
| 35.83 | 2.5061 | 16.3 | (2,2,-2) |
| 38.79 | 2.3218 | 31.6 | (2,1,-1) |
| 40.24 | 2.2410 | 28.6 | (1,2,-1) |
| 40.91 | 2.2059 | 29.1 | (0,0,1) |
| 44.89 | 2.0190 | 38.4 | (1,1,0) |
| 53.83 | 1.7032 | 12.2 | (3,2,-2) |
| 54.96 | 1.6707 | 5.9 | (3,3,-3) |
| 54.97 | 1.6705 | 11.5 | (2,3,-2) |
| 55.50 | 1.6558 | 19.0 | (2,2,-1) |
| 57.06 | 1.6142 | 5.5 | (1,-1,1) |
| 60.23 | 1.5365 | 8.1 | (2,0,0) |
| 61.37 | 1.5106 | 4.4 | (1,-1,-1) |
| 64.42 | 1.4463 | 6.7 | (0,2,0) |
| 66.31 | 1.4096 | 11.8 | (1,0,1) |
| 69.23 | 1.3571 | 5.0 | (3,1,-1) |
| 69.32 | 1.3557 | 10.4 | (0,1,1) |
| 70.74 | 1.3318 | 11.1 | (3,3,-2) |
| 72.11 | 1.3098 | 10.6 | (2,1,0) |
| 72.16 | 1.3090 | 4.5 | (4,3,-3) |
| 73.13 | 1.2940 | 4.3 | (3,4,-3) |
| 73.15 | 1.2937 | 4.3 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.56746
eV/atom
Energy/atom
-13.20173
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.2017
eV/atom
Volume/atom
9.78
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
Li · 0.400
Element Family
N/A
Solute Fraction
0.600
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.415
Family
Li-rich Multi-Component
Matrix Element
Li · 0.400
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-644136
Reference Citation
The crystal structure and related material properties of Li2H2Pt were obtained from the Materials Project database (MP-ID: mp-644136, 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_Li2H2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47802013
_cell_length_b 5.47802013
_cell_length_c 5.47802013
_cell_angle_alpha 147.98603554
_cell_angle_beta 145.72432302
_cell_angle_gamma 47.60357094
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2H2Pt
_chemical_formula_sum 'Li2 H2 Pt1'
_cell_volume 48.88634181
_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 0.63831889 0.63831889 -0.00000000 1.0
Li Li1 1 0.36168111 0.36168111 0.00000000 1.0
H H2 1 0.83526629 0.83526629 -0.00000000 1.0
H H3 1 0.16473371 0.16473371 0.00000000 1.0
Pt Pt4 1 0.00000000 0.00000000 -0.00000000 1.0
