H3Pt
Traditional Materials TRAMP-ID: mp-977343 · Space group: P6_3/mmc (#194)
Basic Information
Formula
H3Pt
MP-ID
mp-977343
Elements
2
Sites
8
Density
11.0934
g/cm³
Volume
59.31
ų
Cell a
3.6175
Å
Cell b
3.6175
Å
Cell c
5.2334
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 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.49 | 3.1328 | 24.8 | (1,0,-1,0) |
| 33.33 | 2.6880 | 100.0 | (1,0,-1,1) |
| 34.27 | 2.6167 | 21.9 | (0,0,0,2) |
| 45.15 | 2.0083 | 14.5 | (1,0,-1,2) |
| 50.46 | 1.8087 | 21.2 | (2,-1,-1,0) |
| 58.97 | 1.5664 | 3.5 | (2,0,-2,0) |
| 60.77 | 1.5241 | 18.4 | (1,0,-1,3) |
| 61.83 | 1.5006 | 12.0 | (2,0,-2,1) |
| 61.83 | 1.5006 | 6.0 | (2,-2,0,1) |
| 62.41 | 1.4879 | 22.6 | (2,-1,-1,2) |
| 70.00 | 1.3440 | 4.1 | (2,0,-2,2) |
| 72.21 | 1.3083 | 2.5 | (0,0,0,4) |
| 79.37 | 1.2073 | 2.9 | (1,0,-1,4) |
| 81.24 | 1.1841 | 2.7 | (3,-1,-2,0) |
| 82.82 | 1.1655 | 8.0 | (2,0,-2,3) |
| 83.75 | 1.1549 | 15.3 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
0.50195
eV/atom
Energy/atom
-14.96131
eV/atom
Energy above Hull
0.5020
eV/atom
Uncorrected Energy
-3.5604
eV/atom
Volume/atom
7.41
ų
c/a Ratio
1.4467
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0028
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
H · 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
0.521
Family
Binary Alloy
Matrix Element
H · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-977343
Reference Citation
The crystal structure and related material properties of H3Pt were obtained from the Materials Project database (MP-ID: mp-977343, 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_H3Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61745395
_cell_length_b 3.61745395
_cell_length_c 5.23335800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999903
_symmetry_Int_Tables_number 1
_chemical_formula_structural H3Pt
_chemical_formula_sum 'H6 Pt2'
_cell_volume 59.30852216
_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
H H0 1 0.16033600 0.32067200 0.25000000 1.0
H H1 1 0.67932800 0.83966400 0.25000000 1.0
H H2 1 0.16033600 0.83966400 0.25000000 1.0
H H3 1 0.83966400 0.67932800 0.75000000 1.0
H H4 1 0.32067200 0.16033600 0.75000000 1.0
H H5 1 0.83966400 0.16033600 0.75000000 1.0
Pt Pt6 1 0.33333300 0.66666700 0.75000000 1.0
Pt Pt7 1 0.66666700 0.33333300 0.25000000 1.0
