Mg14FeNiO16

高熵材料 HEA

MP-ID: mp-1035767 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg14FeNiO16

MP-ID

mp-1035767

Elements

Sites

Density

3.8076

g/cm³

Volume

309.99

Å³

Cell a

8.5282

Cell b

8.5282

Cell c

4.2621

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
14.69	6.0304	13.5	(1,1,0)
20.83	4.2641	6.5	(2,0,0)
20.84	4.2621	3.2	(0,0,1)
25.59	3.4805	7.3	(1,1,1)
29.63	3.0152	2.7	(2,2,0)
29.63	3.0145	5.4	(2,0,1)
33.22	2.6969	4.1	(3,1,0)
36.50	2.4615	27.8	(2,2,1)
39.54	2.2790	5.1	(3,1,1)
42.40	2.1321	100.0	(4,0,0)
42.42	2.1311	50.0	(0,0,2)
45.12	2.0093	1.5	(1,1,2)
47.69	1.9070	1.3	(4,2,0)
47.69	1.9068	1.3	(4,0,1)
47.71	1.9063	1.3	(2,0,2)
50.18	1.8181	1.4	(3,3,1)
52.58	1.7407	1.9	(4,2,1)
54.91	1.6720	1.7	(3,1,2)
59.36	1.5569	1.1	(5,1,1)
61.51	1.5076	28.2	(4,4,0)
61.52	1.5072	56.4	(4,0,2)
73.69	1.2856	10.4	(6,2,1)
73.72	1.2852	5.2	(2,2,3)
77.57	1.2308	25.6	(4,4,2)

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Energy Properties

Formation Energy/atom

-2.78756

eV/atom

Energy/atom

-6.42019

eV/atom

Energy above Hull

0.0450

eV/atom

Uncorrected Energy

-5.9268

eV/atom

Volume/atom

9.69

Å³

c/a Ratio

0.4998

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019360

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

4.7191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.994%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0383

smaller = more stable mixing

VEC

3.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgyff aaacgyjg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035767

Reference Citation

The crystal structure and related material properties of Mg14FeNiO16 were obtained from the Materials Project database (MP-ID: mp-1035767, 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_Mg14FeNiO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52824333
_cell_length_b   8.52824333
_cell_length_c   4.26210370
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeNiO16
_chemical_formula_sum   'Mg14 Fe1 Ni1 O16'
_cell_volume   309.98678417
_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  0.25013981  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.74986019  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.25078893  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.74921107  0.50000000  1.0
  Mg  Mg6  1  0.25013981  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.25078893  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.74986019  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.74921107  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.25100505  0.25100505  0.00000000  1.0
  Mg  Mg11  1  0.25100505  0.74899495  0.00000000  1.0
  Mg  Mg12  1  0.74899495  0.25100505  0.00000000  1.0
  Mg  Mg13  1  0.74899495  0.74899495  0.00000000  1.0
  Fe  Fe14  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni15  1  0.50000000  0.50000000  0.00000000  1.0
  O  O16  1  0.25428390  0.00000000  0.00000000  1.0
  O  O17  1  0.24949759  0.50000000  0.00000000  1.0
  O  O18  1  0.74571610  0.00000000  0.00000000  1.0
  O  O19  1  0.75050241  0.50000000  0.00000000  1.0
  O  O20  1  0.24987708  0.24987708  0.50000000  1.0
  O  O21  1  0.24987708  0.75012292  0.50000000  1.0
  O  O22  1  0.75012292  0.24987708  0.50000000  1.0
  O  O23  1  0.75012292  0.75012292  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  0.25428390  0.00000000  1.0
  O  O29  1  0.00000000  0.74571610  0.00000000  1.0
  O  O30  1  0.50000000  0.24949759  0.00000000  1.0
  O  O31  1  0.50000000  0.75050241  0.00000000  1.0

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