Mn3N2

Traditional Materials TRA

MP-ID: mp-1001117 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Mn3N2

MP-ID

mp-1001117

Elements

Sites

Density

6.7492

g/cm³

Volume

47.44

Å³

Cell a

3.0480

Cell b

3.0595

Cell c

5.8820

α Angle

90.00

β Angle

89.74

γ Angle

120.13

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
30.39	2.9409	3.0	(0,0,2)
33.87	2.6463	1.3	(1,-1,0)
37.22	2.4157	2.8	(1,-1,1)
37.30	2.4109	100.0	(1,-1,-1)
37.30	2.4104	50.4	(1,0,1)
37.46	2.4010	1.0	(1,0,-1)
46.08	1.9697	83.4	(1,-1,2)
46.31	1.9606	33.6	(0,0,3)
46.38	1.9579	41.4	(1,0,-2)
60.52	1.5298	18.6	(1,-2,0)
60.78	1.5240	18.3	(2,-1,0)
60.78	1.5240	18.3	(1,1,0)
73.29	1.2916	6.2	(2,-2,1)
73.29	1.2916	6.2	(0,2,1)
73.59	1.2871	7.0	(1,0,4)
73.75	1.2848	6.0	(2,0,-1)
73.80	1.2839	14.1	(0,1,-4)
79.46	1.2061	5.9	(1,-2,3)
79.46	1.2061	5.9	(1,-2,-3)
79.48	1.2059	6.0	(2,-1,3)
79.48	1.2059	6.0	(1,1,3)
79.51	1.2054	7.0	(2,-2,-2)
79.51	1.2054	7.0	(0,2,-2)
79.53	1.2052	6.9	(2,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.19631

eV/atom

Energy/atom

-12.65781

eV/atom

Energy above Hull

0.1956

eV/atom

Uncorrected Energy

-8.9253

eV/atom

Volume/atom

9.49

Å³

c/a Ratio

1.9298

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0812

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043870

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.600

Element Family

N/A

Solute Fraction

0.400

Interstitial Fraction

0.400

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.746

Family

Binary Alloy

Matrix Element

Mn · 0.600

Related Tasks

Related computation task IDs (5)

aaadnvkr aaadwodl aaadxyil aaaetddf aaafslnb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1001117

Reference Citation

The crystal structure and related material properties of Mn3N2 were obtained from the Materials Project database (MP-ID: mp-1001117, 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_Mn3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04799508
_cell_length_b   3.05951277
_cell_length_c   5.88194625
_cell_angle_alpha   90.00000465
_cell_angle_beta   89.73870379
_cell_angle_gamma   120.12508853
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3N2
_chemical_formula_sum   'Mn3 N2'
_cell_volume   47.44204254
_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
  Mn  Mn0  1  0.33033800  0.66516900  0.66544900  1.0
  Mn  Mn1  1  0.66966200  0.33483100  0.33455100  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.33946700  0.66973300  0.24231500  1.0
  N  N4  1  0.66053300  0.33026700  0.75768500  1.0

Get direct link