Mg2Ni9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045897 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Ni9O13

MP-ID

mp-1045897

Elements

Sites

Density

5.7053

g/cm³

Volume

228.43

Å³

Cell a

5.1019

Cell b

5.1019

Cell c

16.1968

α Angle

81.40

β Angle

81.40

γ Angle

33.27

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
5.52	15.9984	6.0	(0,0,1)
11.06	7.9992	100.0	(0,0,2)
16.62	5.3328	4.4	(0,0,3)
18.37	4.8286	9.2	(1,1,0)
19.94	4.4526	6.7	(1,1,2)
22.23	3.9996	6.5	(0,0,4)
22.95	3.8750	1.4	(1,1,-2)
27.88	3.1997	1.4	(0,0,5)
31.03	2.8823	9.6	(1,1,5)
31.18	2.8682	14.9	(1,1,-4)
32.01	2.7958	7.8	(1,0,0)
32.25	2.7754	7.8	(1,0,1)
32.77	2.7332	10.8	(1,0,-1)
33.47	2.6771	20.3	(1,0,2)
34.46	2.6029	25.0	(1,0,-2)
35.58	2.5234	16.0	(1,0,3)
35.84	2.5054	78.9	(1,1,6)
36.01	2.4941	71.7	(1,1,-5)
36.77	2.4442	43.2	(2,2,1)
36.97	2.4314	29.4	(1,0,-3)
37.18	2.4180	3.8	(2,2,2)
37.24	2.4143	5.2	(2,2,0)
38.44	2.3416	18.2	(1,0,4)
38.46	2.3409	1.8	(2,2,3)

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Energy Properties

Formation Energy/atom

-1.37036

eV/atom

Energy/atom

-6.35393

eV/atom

Energy above Hull

0.0536

eV/atom

Uncorrected Energy

-5.0289

eV/atom

Volume/atom

9.52

Å³

c/a Ratio

3.1746

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.061290

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

2.2761

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.406%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8316

smaller = more stable mixing

VEC

6.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.532

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachngn aaaeftni

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045897

Reference Citation

The crystal structure and related material properties of Mg2Ni9O13 were obtained from the Materials Project database (MP-ID: mp-1045897, 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_Mg2Ni9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10193566
_cell_length_b   5.10193566
_cell_length_c   16.19677046
_cell_angle_alpha   81.40299760
_cell_angle_beta   81.40299760
_cell_angle_gamma   33.26692680
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ni9O13
_chemical_formula_sum   'Mg2 Ni9 O13'
_cell_volume   228.43161774
_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
  Mg  Mg0  1  0.78359000  0.78359000  0.22878200  1.0
  Mg  Mg1  1  0.21641000  0.21641000  0.77121800  1.0
  Ni  Ni2  1  0.50000000  0.50000000  0.50000000  1.0
  Ni  Ni3  1  0.35229800  0.35229800  0.04095700  1.0
  Ni  Ni4  1  0.64770200  0.64770200  0.95904300  1.0
  Ni  Ni5  1  0.24858300  0.24858300  0.41831000  1.0
  Ni  Ni6  1  0.75141700  0.75141700  0.58169000  1.0
  Ni  Ni7  1  0.06155800  0.06155800  0.12409800  1.0
  Ni  Ni8  1  0.93844200  0.93844200  0.87590200  1.0
  Ni  Ni9  1  0.00405500  0.00405500  0.33291300  1.0
  Ni  Ni10  1  0.99594500  0.99594500  0.66708700  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.13578100  0.13578100  0.22846400  1.0
  O  O13  1  0.86421900  0.86421900  0.77153600  1.0
  O  O14  1  0.70424200  0.70424200  0.07156900  1.0
  O  O15  1  0.29575800  0.29575800  0.92843100  1.0
  O  O16  1  0.41394200  0.41394200  0.14836000  1.0
  O  O17  1  0.58605800  0.58605800  0.85164000  1.0
  O  O18  1  0.36926600  0.36926600  0.30928900  1.0
  O  O19  1  0.63073400  0.63073400  0.69071100  1.0
  O  O20  1  0.61628300  0.61628300  0.38750100  1.0
  O  O21  1  0.38371700  0.38371700  0.61249900  1.0
  O  O22  1  0.87116600  0.87116600  0.46241100  1.0
  O  O23  1  0.12883400  0.12883400  0.53758900  1.0

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