MnN

传统材料 TRA

MP-ID: mp-999517 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MnN

MP-ID

mp-999517

Elements

Sites

Density

5.7520

g/cm³

Volume

39.81

Å³

Cell a

2.9508

Cell b

2.9508

Cell c

5.2792

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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
33.96	2.6396	60.8	(0,0,0,2)
35.12	2.5554	22.9	(1,-1,0,0)
35.12	2.5554	45.8	(1,0,-1,0)
39.17	2.3001	50.0	(1,-1,0,1)
39.17	2.3001	100.0	(1,0,-1,1)
49.66	1.8360	9.6	(1,-1,0,2)
49.66	1.8360	19.2	(1,0,-1,2)
63.00	1.4754	26.6	(2,-1,-1,0)
63.00	1.4754	13.3	(1,1,-2,0)
64.27	1.4493	18.3	(1,-1,0,3)
64.27	1.4493	36.6	(1,0,-1,3)
71.48	1.3198	4.4	(0,0,0,4)
73.54	1.2879	21.2	(2,-1,-1,2)
73.54	1.2879	10.6	(1,1,-2,2)
74.22	1.2777	1.9	(2,-2,0,0)
74.22	1.2777	3.9	(2,0,-2,0)
76.75	1.2419	6.1	(2,-2,0,1)
76.75	1.2419	12.1	(2,0,-2,1)
82.21	1.1726	1.5	(1,-1,0,4)
82.21	1.1726	3.0	(1,0,-1,4)
84.18	1.1501	1.8	(2,-2,0,2)
84.18	1.1501	3.6	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.23715

eV/atom

Energy/atom

-12.14320

eV/atom

Energy above Hull

0.0895

eV/atom

Uncorrected Energy

-8.9575

eV/atom

Volume/atom

9.95

Å³

c/a Ratio

1.7891

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9142

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.073210

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.775

Family

Binary Alloy

Matrix Element

Mn · 0.500

Related Tasks

Related computation task IDs (5)

aaacitoy aaadupjm aaadxxvl aaaeryxo aaafckpu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999517

Reference Citation

The crystal structure and related material properties of MnN were obtained from the Materials Project database (MP-ID: mp-999517, 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_MnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.95076299
_cell_length_b   2.95076299
_cell_length_c   5.27915400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00002228
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnN
_chemical_formula_sum   'Mn2 N2'
_cell_volume   39.80737333
_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
  Mn  Mn0  1  0.33333300  0.66666700  0.48777200  1.0
  Mn  Mn1  1  0.66666700  0.33333300  0.98777200  1.0
  N  N2  1  0.33333300  0.66666700  0.13422800  1.0
  N  N3  1  0.66666700  0.33333300  0.63422800  1.0

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