Mg14NbNiO16

高熵材料 HEA

MP-ID: mp-1034850 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14NbNiO16

MP-ID

mp-1034850

Elements

Sites

Density

3.9120

g/cm³

Volume

317.45

Å³

Cell a

8.6211

Cell b

8.6706

Cell c

4.2468

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmm

Point Group

mmm

Crystal System

Orthorhombic

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
10.20	8.6706	2.3	(0,1,0)
10.26	8.6211	51.9	(1,0,0)
14.49	6.1135	3.4	(1,1,0)
20.49	4.3353	13.6	(0,2,0)
20.61	4.3106	13.3	(2,0,0)
20.92	4.2468	12.5	(0,0,1)
22.96	3.8731	17.8	(1,2,0)
23.04	3.8599	1.7	(2,1,0)
23.32	3.8139	1.6	(0,1,1)
23.35	3.8097	17.6	(1,0,1)
25.54	3.4879	4.2	(1,1,1)
29.22	3.0567	11.2	(2,2,0)
29.44	3.0338	10.6	(0,2,1)
29.53	3.0252	10.7	(2,0,1)
30.94	2.8902	1.3	(0,3,0)
31.12	2.8737	6.5	(3,0,0)
31.26	2.8617	17.5	(1,2,1)
31.32	2.8564	2.9	(2,1,1)
32.68	2.7403	1.1	(1,3,0)
36.21	2.4809	66.5	(2,2,1)
37.55	2.3953	7.8	(3,2,0)
37.80	2.3800	6.6	(3,0,1)
41.67	2.1676	100.0	(0,4,0)
41.92	2.1553	98.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-2.77695

eV/atom

Energy/atom

-6.46055

eV/atom

Energy above Hull

0.1648

eV/atom

Uncorrected Energy

-6.0377

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

0.4926

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003150

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

0.9249

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.6892

J/mol·K

Ω Parameter

3.1042

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.064%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0431

smaller = more stable mixing

VEC

3.344

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgwvy aaacgxbu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034850

Reference Citation

The crystal structure and related material properties of Mg14NbNiO16 were obtained from the Materials Project database (MP-ID: mp-1034850, 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_Mg14NbNiO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62110336
_cell_length_b   8.67055198
_cell_length_c   4.24682953
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbNiO16
_chemical_formula_sum   'Mg14 Nb1 Ni1 O16'
_cell_volume   317.44933867
_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  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.23504757  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.76495243  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24692022  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75307978  0.50000000  1.0
  Mg  Mg6  1  0.24792197  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.25834191  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75207803  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.74165809  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25112734  0.24077574  0.00000000  1.0
  Mg  Mg11  1  0.25112734  0.75922426  0.00000000  1.0
  Mg  Mg12  1  0.74887266  0.24077574  0.00000000  1.0
  Mg  Mg13  1  0.74887266  0.75922426  0.00000000  1.0
  Nb  Nb14  1  0.00000000  0.50000000  0.00000000  1.0
  Ni  Ni15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26687220  0.00000000  0.00000000  1.0
  O  O17  1  0.25564856  0.50000000  0.00000000  1.0
  O  O18  1  0.73312780  0.00000000  0.00000000  1.0
  O  O19  1  0.74435144  0.50000000  0.00000000  1.0
  O  O20  1  0.24815185  0.25131493  0.50000000  1.0
  O  O21  1  0.24815185  0.74868507  0.50000000  1.0
  O  O22  1  0.75184815  0.25131493  0.50000000  1.0
  O  O23  1  0.75184815  0.74868507  0.50000000  1.0
  O  O24  1  0.00000000  0.00000000  0.50000000  1.0
  O  O25  1  0.00000000  0.50000000  0.50000000  1.0
  O  O26  1  0.50000000  0.00000000  0.50000000  1.0
  O  O27  1  0.50000000  0.50000000  0.50000000  1.0
  O  O28  1  0.00000000  0.25488619  0.00000000  1.0
  O  O29  1  0.00000000  0.74511381  0.00000000  1.0
  O  O30  1  0.50000000  0.25373812  0.00000000  1.0
  O  O31  1  0.50000000  0.74626188  0.00000000  1.0

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