PtN2

Traditional Materials TRA

MP-ID: mp-1008809 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

PtN2

MP-ID

mp-1008809

Elements

Sites

Density

10.5649

g/cm³

Volume

35.07

Å³

Cell a

3.2150

Cell b

3.2150

Cell c

3.9172

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 22)

2θ	d (Å)	I	hkl
22.70	3.9172	53.2	(0,0,0,1)
32.15	2.7843	23.7	(1,-1,0,0)
32.15	2.7843	47.4	(1,0,-1,0)
39.72	2.2694	100.0	(1,0,-1,1)
46.36	1.9586	9.1	(0,0,0,2)
57.32	1.6075	13.2	(2,-1,-1,0)
57.32	1.6075	6.6	(1,1,-2,0)
57.53	1.6020	11.0	(1,-1,0,2)
57.53	1.6020	22.0	(1,0,-1,2)
62.45	1.4872	14.7	(2,-1,-1,1)
62.45	1.4872	7.3	(1,1,-2,1)
67.25	1.3922	3.0	(2,-2,0,0)
67.25	1.3922	6.1	(2,0,-2,0)
71.99	1.3118	5.8	(2,-2,0,1)
71.99	1.3118	11.6	(2,0,-2,1)
72.37	1.3057	3.2	(0,0,0,3)
76.69	1.2426	8.6	(2,-1,-1,2)
76.69	1.2426	4.3	(1,1,-2,2)
81.40	1.1822	3.7	(1,-1,0,3)
81.40	1.1822	7.3	(1,0,-1,3)
85.59	1.1347	3.7	(2,-2,0,2)
85.59	1.1347	7.4	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

0.68231

eV/atom

Energy/atom

-22.56609

eV/atom

Energy above Hull

0.6823

eV/atom

Uncorrected Energy

-6.6584

eV/atom

Volume/atom

11.69

Å³

c/a Ratio

1.2184

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

89.688

GPa

G_VRH

-52.306

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.715

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-107.436

Lame λ

124.559

GPa

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

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaacilqg aaadctjm aaadrhqp aaaetsfg aaafyheu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1008809

Reference Citation

The crystal structure and related material properties of PtN2 were obtained from the Materials Project database (MP-ID: mp-1008809, 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…

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Raw CIF Data

# generated using pymatgen
data_PtN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21502670
_cell_length_b   3.21502670
_cell_length_c   3.91721200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001444
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PtN2
_chemical_formula_sum   'Pt1 N2'
_cell_volume   35.06523979
_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  0.33333300  0.66666700  0.50000000  1.0
  N  N1  1  0.66666700  0.33333300  0.84700300  1.0
  N  N2  1  0.66666700  0.33333300  0.15299700  1.0

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