HPt3
Traditional Materials TRAMP-ID: mp-1184606 · Space group: P6_3/mmc (#194)
Basic Information
Formula
HPt3
MP-ID
mp-1184606
Elements
2
Sites
8
Density
17.4795
g/cm³
Volume
111.39
ų
Cell a
5.5214
Å
Cell b
5.5214
Å
Cell c
4.2190
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 |
|---|---|---|---|
| 18.56 | 4.7817 | 14.7 | (1,0,-1,0) |
| 28.21 | 3.1636 | 20.0 | (1,-1,0,1) |
| 28.21 | 3.1636 | 39.9 | (1,0,-1,1) |
| 32.43 | 2.7607 | 15.9 | (2,-1,-1,0) |
| 32.43 | 2.7607 | 8.0 | (1,1,-2,0) |
| 37.62 | 2.3909 | 37.4 | (2,0,-2,0) |
| 42.87 | 2.1095 | 35.0 | (0,0,0,2) |
| 43.51 | 2.0801 | 50.0 | (2,-2,0,1) |
| 43.51 | 2.0801 | 100.0 | (2,0,-2,1) |
| 47.09 | 1.9300 | 2.7 | (1,0,-1,2) |
| 50.50 | 1.8073 | 4.8 | (3,-1,-2,0) |
| 50.50 | 1.8073 | 2.4 | (2,1,-3,0) |
| 54.77 | 1.6762 | 11.2 | (2,-1,-1,2) |
| 55.30 | 1.6613 | 12.1 | (3,-1,-2,1) |
| 57.85 | 1.5939 | 4.9 | (3,0,-3,0) |
| 58.34 | 1.5818 | 7.1 | (2,-2,0,2) |
| 58.34 | 1.5818 | 14.2 | (2,0,-2,2) |
| 67.90 | 1.3804 | 17.8 | (4,-2,-2,0) |
| 67.90 | 1.3804 | 8.9 | (2,2,-4,0) |
| 68.35 | 1.3725 | 4.0 | (3,-1,-2,2) |
| 68.35 | 1.3725 | 2.0 | (2,1,-3,2) |
| 69.70 | 1.3492 | 4.8 | (1,0,-1,3) |
| 74.63 | 1.2717 | 4.7 | (3,0,-3,2) |
| 75.08 | 1.2652 | 4.9 | (4,-1,-3,1) |
Energy Properties
Formation Energy/atom
0.56361
eV/atom
Energy/atom
-38.91596
eV/atom
Energy above Hull
0.5636
eV/atom
Uncorrected Energy
-4.8379
eV/atom
Volume/atom
13.92
ų
c/a Ratio
0.7641
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 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
0.441
Family
Binary Alloy
Matrix Element
Pt · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1184606
Reference Citation
The crystal structure and related material properties of HPt3 were obtained from the Materials Project database (MP-ID: mp-1184606, 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_HPt3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.52143254
_cell_length_b 5.52143254
_cell_length_c 4.21896700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000646
_symmetry_Int_Tables_number 1
_chemical_formula_structural HPt3
_chemical_formula_sum 'H2 Pt6'
_cell_volume 111.38847869
_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 0.33333300 0.66666700 0.75000000 1.0
H H1 1 0.66666700 0.33333300 0.25000000 1.0
Pt Pt2 1 0.17152000 0.34303900 0.25000000 1.0
Pt Pt3 1 0.65696100 0.82848000 0.25000000 1.0
Pt Pt4 1 0.17152000 0.82848000 0.25000000 1.0
Pt Pt5 1 0.82848000 0.65696100 0.75000000 1.0
Pt Pt6 1 0.34303900 0.17152000 0.75000000 1.0
Pt Pt7 1 0.82848000 0.17152000 0.75000000 1.0
