Mg6NbNiO8

高熵材料 HEA

MP-ID: mp-1031823 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6NbNiO8

MP-ID

mp-1031823

Elements

Sites

Density

4.3543

g/cm³

Volume

162.24

Å³

Cell a

8.8797

Cell b

4.2744

Cell c

4.2744

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
9.96	8.8797	82.3	(1,0,0)
20.00	4.4398	22.6	(2,0,0)
20.78	4.2744	3.2	(0,1,0)
23.09	3.8514	6.2	(1,1,0)
29.00	3.0793	2.5	(2,1,0)
29.55	3.0225	16.7	(0,1,1)
30.19	2.9599	12.5	(3,0,0)
31.26	2.8613	28.6	(1,1,1)
35.94	2.4985	55.2	(2,1,1)
40.64	2.2199	55.2	(4,0,0)
42.29	2.1372	100.0	(0,2,0)
42.76	2.1147	11.7	(3,1,1)
43.56	2.0779	9.5	(1,2,0)
47.20	1.9257	9.1	(2,2,0)
48.73	1.8688	1.6	(1,2,1)
51.05	1.7892	6.7	(4,1,1)
52.09	1.7558	1.0	(2,2,1)
52.84	1.7327	9.5	(3,2,0)
60.09	1.5397	60.8	(4,2,0)
60.46	1.5312	4.4	(5,1,1)
61.34	1.5112	29.0	(0,2,2)
62.32	1.4898	3.2	(1,2,2)
62.79	1.4800	1.1	(6,0,0)
65.21	1.4306	3.3	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.53846

eV/atom

Energy/atom

-6.61645

eV/atom

Energy above Hull

0.3067

eV/atom

Uncorrected Energy

-6.1141

eV/atom

Volume/atom

10.14

Å³

c/a Ratio

0.4814

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.018490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.1401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0200

smaller = more stable mixing

VEC

3.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.693

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgsjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031823

Reference Citation

The crystal structure and related material properties of Mg6NbNiO8 were obtained from the Materials Project database (MP-ID: mp-1031823, 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_Mg6NbNiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.87967295
_cell_length_b   4.27442527
_cell_length_c   4.27442527
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbNiO8
_chemical_formula_sum   'Mg6 Nb1 Ni1 O8'
_cell_volume   162.23794170
_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  0.50000000  -0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.25716605  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74283395  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25716605  0.50000000  -0.00000000  1.0
  Mg  Mg5  1  0.74283395  0.50000000  0.00000000  1.0
  Nb  Nb6  1  0.00000000  0.50000000  0.50000000  1.0
  Ni  Ni7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.26996132  -0.00000000  0.00000000  1.0
  O  O9  1  0.73003868  0.00000000  -0.00000000  1.0
  O  O10  1  0.25255534  0.50000000  0.50000000  1.0
  O  O11  1  0.74744466  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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