Mn4N

Traditional Materials TRA

MP-ID: mp-637576 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Mn4N

MP-ID

mp-637576

Elements

Sites

Density

4.7845

g/cm³

Volume

81.13

Å³

Cell a

4.3291

Cell b

4.3291

Cell c

4.3291

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 10)

2θ	d (Å)	I	hkl
20.52	4.3291	100.0	(1,0,0)
29.17	3.0611	1.7	(1,1,0)
35.93	2.4994	50.7	(1,1,1)
41.73	2.1645	86.7	(2,0,0)
46.93	1.9360	42.7	(2,1,0)
60.49	1.5306	51.4	(2,2,0)
64.59	1.4430	19.2	(3,0,0)
72.40	1.3053	15.5	(3,1,1)
76.18	1.2497	16.2	(2,2,2)
79.89	1.2007	8.0	(3,2,0)

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Energy Properties

Formation Energy/atom

1.69136

eV/atom

Energy/atom

-11.88106

eV/atom

Energy above Hull

1.9871

eV/atom

Uncorrected Energy

-7.1841

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.7425

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.095430

μB/Å³

Elastic Properties

K_VRH

63.552

GPa

G_VRH

-8.524

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-7.456

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-6.810

Lame λ

69.235

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.800

Element Family

N/A

Solute Fraction

0.200

Interstitial Fraction

0.200

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.734

Family

Binary Alloy

Matrix Element

Mn · 0.800

Related Tasks

Related computation task IDs (5)

aaadmsye aaadsmaw aaadyijd aaaeutdj aaafijxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-637576

Reference Citation

The crystal structure and related material properties of Mn4N were obtained from the Materials Project database (MP-ID: mp-637576, 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_Mn4N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.32905200
_cell_length_b   4.32905200
_cell_length_c   4.32905200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn4N
_chemical_formula_sum   'Mn4 N1'
_cell_volume   81.12942680
_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  0.00000000  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.00000000  0.50000000  0.00000000  1.0
  Mn  Mn3  1  0.50000000  0.00000000  0.00000000  1.0
  N  N4  1  0.50000000  0.50000000  0.50000000  1.0

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