PtN2
Traditional Materials TRAMP-ID: mp-1018947 · Space group: P6_3/mmc (#194)
Basic Information
Formula
PtN2
MP-ID
mp-1018947
Elements
2
Sites
6
Density
10.5360
g/cm³
Volume
70.32
ų
Cell a
3.2255
Å
Cell b
3.2255
Å
Cell c
7.8052
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 |
|---|---|---|---|
| 22.79 | 3.9026 | 75.7 | (0,0,0,2) |
| 32.04 | 2.7933 | 9.8 | (1,0,-1,0) |
| 32.04 | 2.7933 | 4.9 | (1,-1,0,0) |
| 34.09 | 2.6300 | 100.0 | (1,0,-1,1) |
| 34.09 | 2.6300 | 50.0 | (1,-1,0,1) |
| 39.68 | 2.2714 | 29.4 | (1,0,-1,2) |
| 39.68 | 2.2714 | 14.7 | (1,-1,0,2) |
| 46.54 | 1.9513 | 12.9 | (0,0,0,4) |
| 47.77 | 1.9038 | 39.4 | (1,0,-1,3) |
| 47.77 | 1.9038 | 19.7 | (1,-1,0,3) |
| 57.11 | 1.6127 | 9.6 | (1,1,-2,0) |
| 57.11 | 1.6127 | 19.2 | (2,-1,-1,0) |
| 57.62 | 1.5997 | 8.8 | (1,0,-1,4) |
| 57.62 | 1.5997 | 4.4 | (1,-1,0,4) |
| 62.29 | 1.4905 | 10.6 | (1,1,-2,2) |
| 62.29 | 1.4905 | 21.2 | (2,-1,-1,2) |
| 67.00 | 1.3967 | 1.5 | (2,0,-2,0) |
| 68.21 | 1.3748 | 13.8 | (2,0,-2,1) |
| 68.21 | 1.3748 | 6.9 | (2,-2,0,1) |
| 68.91 | 1.3627 | 20.0 | (1,0,-1,5) |
| 71.78 | 1.3150 | 4.9 | (2,0,-2,2) |
| 71.78 | 1.3150 | 2.4 | (2,-2,0,2) |
| 72.69 | 1.3009 | 4.6 | (0,0,0,6) |
| 76.66 | 1.2431 | 6.2 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
0.68796
eV/atom
Energy/atom
-22.56044
eV/atom
Energy above Hull
0.6880
eV/atom
Uncorrected Energy
-6.6527
eV/atom
Volume/atom
11.72
ų
c/a Ratio
2.4199
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018947
Reference Citation
The crystal structure and related material properties of PtN2 were obtained from the Materials Project database (MP-ID: mp-1018947, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_PtN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.22546111
_cell_length_b 3.22546111
_cell_length_c 7.80520700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998169
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtN2
_chemical_formula_sum 'Pt2 N4'
_cell_volume 70.32322129
_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
Pt Pt0 1 0.66666700 0.33333300 0.25000000 1.0
Pt Pt1 1 0.33333300 0.66666700 0.75000000 1.0
N N2 1 0.00000000 0.00000000 0.42314300 1.0
N N3 1 0.00000000 0.00000000 0.57685700 1.0
N N4 1 0.00000000 0.00000000 0.92314300 1.0
N N5 1 0.00000000 0.00000000 0.07685700 1.0
