Mg14CuNiO16

高熵材料 HEA

MP-ID: mp-1035566 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

Mg14CuNiO16

MP-ID

mp-1035566

Elements

Sites

Density

3.8827

g/cm³

Volume

307.29

Å³

Cell a

8.4937

Cell b

8.5303

Cell c

4.2412

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
10.42	8.4937	37.4	(1,0,0)
20.83	4.2651	8.0	(0,2,0)
20.92	4.2469	7.9	(2,0,0)
20.95	4.2412	7.8	(0,0,1)
23.34	3.8116	11.9	(1,2,0)
23.45	3.7944	11.9	(1,0,1)
29.69	3.0094	6.7	(2,2,0)
29.71	3.0074	6.7	(0,2,1)
29.77	3.0010	6.7	(2,0,1)
31.56	2.8349	10.8	(1,2,1)
31.60	2.8312	2.4	(3,0,0)
36.61	2.4543	58.9	(2,2,1)
38.15	2.3588	3.7	(3,2,0)
38.22	2.3548	3.5	(3,0,1)
42.38	2.1326	100.0	(0,4,0)
42.58	2.1234	98.7	(4,0,0)
42.64	2.1206	98.3	(0,0,2)
43.77	2.0684	2.3	(1,4,0)
43.92	2.0615	5.2	(3,2,1)
44.01	2.0574	2.3	(1,0,2)
47.72	1.9058	1.7	(2,4,0)
47.74	1.9053	1.7	(0,4,1)
47.85	1.9009	1.7	(4,2,0)
47.91	1.8988	1.7	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.75521

eV/atom

Energy/atom

-6.25125

eV/atom

Energy above Hull

0.0411

eV/atom

Uncorrected Energy

-5.8283

eV/atom

Volume/atom

9.60

Å³

c/a Ratio

0.4993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.3336

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001090

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

2.4968

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0372

smaller = more stable mixing

VEC

3.531

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.625

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxxm aaacgycq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035566

Reference Citation

The crystal structure and related material properties of Mg14CuNiO16 were obtained from the Materials Project database (MP-ID: mp-1035566, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Mg14CuNiO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.49369717
_cell_length_b   8.53024756
_cell_length_c   4.24116593
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuNiO16
_chemical_formula_sum   'Mg14 Cu1 Ni1 O16'
_cell_volume   307.28663526
_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  0.25144590  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.74855410  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.25002288  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.74997712  0.50000000  1.0
  Mg  Mg6  1  0.24829122  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24868602  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75170878  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75131398  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24795498  0.25069052  0.00000000  1.0
  Mg  Mg11  1  0.24795498  0.74930948  0.00000000  1.0
  Mg  Mg12  1  0.75204502  0.25069052  0.00000000  1.0
  Mg  Mg13  1  0.75204502  0.74930948  0.00000000  1.0
  Cu  Cu14  1  0.00000000  0.00000000  0.00000000  1.0
  Ni  Ni15  1  0.00000000  0.50000000  0.00000000  1.0
  O  O16  1  0.25011677  0.00000000  0.00000000  1.0
  O  O17  1  0.25179081  0.50000000  0.00000000  1.0
  O  O18  1  0.74988323  0.00000000  0.00000000  1.0
  O  O19  1  0.74820919  0.50000000  0.00000000  1.0
  O  O20  1  0.24907781  0.24964068  0.50000000  1.0
  O  O21  1  0.24907781  0.75035932  0.50000000  1.0
  O  O22  1  0.75092219  0.24964068  0.50000000  1.0
  O  O23  1  0.75092219  0.75035932  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  0.25853441  0.00000000  1.0
  O  O29  1  0.00000000  0.74146559  0.00000000  1.0
  O  O30  1  0.50000000  0.24933574  0.00000000  1.0
  O  O31  1  0.50000000  0.75066426  0.00000000  1.0

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