Ni9O13

Traditional Materials TRA

MP-ID: mp-1045896 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Ni9O13

MP-ID

mp-1045896

Elements

Sites

Density

5.4177

g/cm³

Volume

225.66

Å³

Cell a

2.9264

Cell b

5.1598

Cell c

15.8085

α Angle

99.28

β Angle

90.02

γ Angle

106.46

Space Group

C2/m

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
5.67	15.5831	7.5	(0,0,1)
11.36	7.7916	100.0	(0,0,2)
17.07	5.1944	7.6	(0,0,3)
18.19	4.8779	24.2	(0,1,0)
19.78	4.4880	15.8	(0,1,-2)
19.97	4.4467	2.1	(0,1,1)
22.83	3.8958	16.8	(0,0,4)
23.08	3.8532	3.8	(0,1,2)
26.78	3.3295	2.2	(0,1,-4)
27.10	3.2903	2.0	(0,1,3)
28.64	3.1166	2.2	(0,0,5)
31.35	2.8531	4.4	(0,1,-5)
31.71	2.8214	4.9	(0,1,4)
31.93	2.8032	1.8	(1,0,0)
31.93	2.8028	1.8	(1,-1,0)
32.17	2.7826	5.8	(1,0,-1)
32.18	2.7819	5.9	(1,-1,1)
32.73	2.7358	6.8	(1,-1,-1)
32.73	2.7358	6.8	(1,0,1)
33.44	2.6796	6.5	(1,0,-2)
33.45	2.6786	6.5	(1,-1,2)
34.52	2.5980	5.6	(1,-1,-2)
34.53	2.5977	5.6	(1,0,2)
35.65	2.5187	2.4	(1,0,-3)

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Energy Properties

Formation Energy/atom

-0.79956

eV/atom

Energy/atom

-6.08796

eV/atom

Energy above Hull

0.1996

eV/atom

Uncorrected Energy

-4.6425

eV/atom

Volume/atom

10.26

Å³

c/a Ratio

5.4020

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.2729

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.049960

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.591

Element Family

N/A

Solute Fraction

0.409

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.529

Family

Binary Alloy

Matrix Element

O · 0.591

Related Tasks

Related computation task IDs (3)

aaachnge aaadrwhp aaadxqyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045896

Reference Citation

The crystal structure and related material properties of Ni9O13 were obtained from the Materials Project database (MP-ID: mp-1045896, 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_Ni9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92639309
_cell_length_b   5.15980242
_cell_length_c   15.80848579
_cell_angle_alpha   99.27874808
_cell_angle_beta   90.02310661
_cell_angle_gamma   106.45731571
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ni9O13
_chemical_formula_sum   'Ni9 O13'
_cell_volume   225.65934861
_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
  Ni  Ni0  1  0.50000000  0.00000000  0.50000000  1.0
  Ni  Ni1  1  0.64901500  0.29774500  0.04572500  1.0
  Ni  Ni2  1  0.35098500  0.70225500  0.95427500  1.0
  Ni  Ni3  1  0.74989000  0.50013300  0.41240600  1.0
  Ni  Ni4  1  0.25011000  0.49986700  0.58759400  1.0
  Ni  Ni5  1  0.93755800  0.87477000  0.12426500  1.0
  Ni  Ni6  1  0.06244200  0.12523000  0.87573500  1.0
  Ni  Ni7  1  0.99677700  0.99379600  0.33460400  1.0
  Ni  Ni8  1  0.00322300  0.00620400  0.66539600  1.0
  O  O9  1  0.00000000  0.00000000  0.00000000  1.0
  O  O10  1  0.88033800  0.76086200  0.23102900  1.0
  O  O11  1  0.11966200  0.23913800  0.76897100  1.0
  O  O12  1  0.30075200  0.60087300  0.07217700  1.0
  O  O13  1  0.69924800  0.39912700  0.92782300  1.0
  O  O14  1  0.56583000  0.13235500  0.14900000  1.0
  O  O15  1  0.43417000  0.86764500  0.85100000  1.0
  O  O16  1  0.60887000  0.21823500  0.30728500  1.0
  O  O17  1  0.39113000  0.78176500  0.69271500  1.0
  O  O18  1  0.38315200  0.76734600  0.38592700  1.0
  O  O19  1  0.61684800  0.23265400  0.61407300  1.0
  O  O20  1  0.12529800  0.25070400  0.45614900  1.0
  O  O21  1  0.87470200  0.74929600  0.54385100  1.0

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