Mg14NbNiO16

High-Entropy Materials HEA

MP-ID: mp-1034805 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg14NbNiO16

MP-ID

mp-1034805

Elements

Sites

Density

3.9220

g/cm³

Volume

316.64

Å³

Cell a

8.6180

Cell b

8.6180

Cell c

4.2633

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
10.26	8.6180	2.6	(1,0,0)
14.54	6.0939	23.4	(1,1,0)
20.61	4.3090	13.5	(2,0,0)
20.84	4.2633	6.4	(0,0,1)
23.08	3.8541	1.6	(2,1,0)
23.28	3.8213	1.6	(1,0,1)
25.50	3.4933	14.5	(1,1,1)
29.31	3.0469	5.6	(2,2,0)
29.47	3.0306	10.9	(2,0,1)
31.13	2.8727	1.2	(3,0,0)
31.29	2.8590	2.5	(2,1,1)
32.86	2.7253	9.5	(3,1,0)
36.24	2.4789	33.7	(2,2,1)
39.23	2.2962	10.4	(3,1,1)
41.93	2.1545	100.0	(4,0,0)
42.40	2.1317	48.9	(0,0,2)
44.61	2.0313	2.8	(3,3,0)
45.06	2.0121	2.7	(1,1,2)
47.16	1.9271	2.8	(4,2,0)
47.27	1.9229	2.8	(4,0,1)
47.59	1.9107	2.8	(2,0,2)
49.72	1.8338	2.9	(3,3,1)
52.08	1.7560	4.4	(4,2,1)
52.38	1.7466	2.1	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.77571

eV/atom

Energy/atom

-6.45932

eV/atom

Energy above Hull

0.1660

eV/atom

Uncorrected Energy

-6.0364

eV/atom

Volume/atom

9.89

Å³

c/a Ratio

0.4947

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

0.003160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

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)

aaacgwuf aaacgwzd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1034805

Reference Citation

The crystal structure and related material properties of Mg14NbNiO16 were obtained from the Materials Project database (MP-ID: mp-1034805, 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   8.61801600
_cell_length_b   8.61801600
_cell_length_c   4.26331004
_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   316.63688838
_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  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.24501188  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.75498812  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24009667  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75990333  0.50000000  1.0
  Mg  Mg6  1  0.24501188  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24009667  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75498812  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75990333  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24312774  0.24312774  0.00000000  1.0
  Mg  Mg11  1  0.24312774  0.75687226  0.00000000  1.0
  Mg  Mg12  1  0.75687226  0.24312774  0.00000000  1.0
  Mg  Mg13  1  0.75687226  0.75687226  0.00000000  1.0
  Nb  Nb14  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26013066  0.00000000  0.00000000  1.0
  O  O17  1  0.24348678  0.50000000  0.00000000  1.0
  O  O18  1  0.73986934  0.00000000  0.00000000  1.0
  O  O19  1  0.75651322  0.50000000  0.00000000  1.0
  O  O20  1  0.25098108  0.25098108  0.50000000  1.0
  O  O21  1  0.25098108  0.74901892  0.50000000  1.0
  O  O22  1  0.74901892  0.25098108  0.50000000  1.0
  O  O23  1  0.74901892  0.74901892  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  0.26013066  0.00000000  1.0
  O  O29  1  0.00000000  0.73986934  0.00000000  1.0
  O  O30  1  0.50000000  0.24348678  0.00000000  1.0
  O  O31  1  0.50000000  0.75651322  0.00000000  1.0

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