PtC
Traditional Materials TRAMP-ID: mp-1009648 · Space group: P-6m2 (#187)
Basic Information
Formula
PtC
MP-ID
mp-1009648
Elements
2
Sites
2
Density
15.0132
g/cm³
Volume
22.91
ų
Cell a
3.0284
Å
Cell b
3.0284
Å
Cell c
2.8840
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.01 | 2.8840 | 60.4 | (0,0,0,1) |
| 34.19 | 2.6227 | 50.0 | (1,-1,0,0) |
| 34.19 | 2.6227 | 100.0 | (1,0,-1,0) |
| 46.82 | 1.9403 | 46.6 | (1,-1,0,1) |
| 46.82 | 1.9403 | 93.3 | (1,0,-1,1) |
| 61.21 | 1.5142 | 21.9 | (2,-1,-1,0) |
| 61.21 | 1.5142 | 10.9 | (1,1,-2,0) |
| 64.64 | 1.4420 | 9.3 | (0,0,0,2) |
| 70.20 | 1.3406 | 24.9 | (2,-1,-1,1) |
| 70.20 | 1.3406 | 12.4 | (1,1,-2,1) |
| 72.02 | 1.3113 | 6.0 | (2,-2,0,0) |
| 72.02 | 1.3113 | 12.1 | (2,0,-2,0) |
| 75.19 | 1.2636 | 32.2 | (1,0,-1,2) |
| 80.45 | 1.1937 | 9.8 | (2,-2,0,1) |
| 80.45 | 1.1937 | 19.5 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
1.57073
eV/atom
Energy/atom
-29.14674
eV/atom
Energy above Hull
1.5707
eV/atom
Uncorrected Energy
-6.0792
eV/atom
Volume/atom
11.45
ų
c/a Ratio
0.9523
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pt · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Pt · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009648
Reference Citation
The crystal structure and related material properties of PtC were obtained from the Materials Project database (MP-ID: mp-1009648, 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_PtC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.02837279
_cell_length_b 3.02837279
_cell_length_c 2.88399900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001733
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtC
_chemical_formula_sum 'Pt1 C1'
_cell_volume 22.90574033
_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
Pt Pt0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.33333300 0.66666700 0.50000000 1.0
