NO

传统材料 TRA

MP-ID: mp-31000 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

MP-ID

mp-31000

Elements

Sites

Density

1.4699

g/cm³

Volume

135.59

Å³

Cell a

3.4720

Cell b

6.1534

Cell c

7.2252

α Angle

61.45

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

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
16.40	5.4052	15.3	(0,1,0)
24.84	3.5850	35.7	(0,1,2)
28.12	3.1734	53.1	(0,0,2)
29.32	3.0460	100.0	(1,0,1)
30.19	2.9598	15.1	(1,1,1)
31.60	2.8311	36.9	(0,2,2)
33.15	2.7026	64.2	(0,2,0)
36.01	2.4941	4.0	(1,1,2)
38.43	2.3424	20.0	(1,0,2)
39.16	2.3004	34.1	(1,2,1)
39.19	2.2987	1.4	(0,1,-2)
41.14	2.1941	5.4	(1,2,2)
42.38	2.1327	1.8	(1,2,0)
44.40	2.0405	15.0	(0,3,2)
46.01	1.9725	4.7	(1,1,3)
47.80	1.9030	1.9	(1,2,3)
49.99	1.8245	11.5	(1,2,-1)
50.52	1.8066	1.1	(1,0,3)
50.67	1.8018	3.0	(0,3,0)
52.77	1.7349	6.3	(1,3,1)
54.07	1.6960	2.9	(0,2,-2)
54.83	1.6745	3.7	(2,0,1)
55.41	1.6582	5.7	(1,3,3)
56.01	1.6420	1.8	(0,3,4)

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Energy Properties

Formation Energy/atom

0.03097

eV/atom

Energy/atom

-6.61215

eV/atom

Energy above Hull

0.5452

eV/atom

Uncorrected Energy

-6.2686

eV/atom

Volume/atom

16.95

Å³

c/a Ratio

2.0810

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029500

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.344

Family

Binary Alloy

Matrix Element

N · 0.500

Related Tasks

Related computation task IDs (5)

aaaddfko aaadmwpg aaadsyel aaaeulae aaafbyjd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-31000

Reference Citation

The crystal structure and related material properties of NO were obtained from the Materials Project database (MP-ID: mp-31000, 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_NO
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.47196500
_cell_length_b   6.15340100
_cell_length_c   7.22520541
_cell_angle_alpha   61.45172288
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NO
_chemical_formula_sum   'N4 O4'
_cell_volume   135.59396928
_cell_formula_units_Z   4
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
  N  N0  1  0.87076900  0.19904700  0.03683500  1.0
  N  N1  1  0.37076900  0.80095300  0.46316500  1.0
  N  N2  1  0.12923100  0.80095300  0.96316500  1.0
  N  N3  1  0.62923100  0.19904700  0.53683500  1.0
  O  O4  1  0.10952900  0.24376700  0.91002900  1.0
  O  O5  1  0.60952900  0.75623300  0.58997100  1.0
  O  O6  1  0.89047100  0.75623300  0.08997100  1.0
  O  O7  1  0.39047100  0.24376700  0.41002900  1.0

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