Mg14CrCuO16

High-Entropy Materials HEA

MP-ID: mp-1035311 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg14CrCuO16

MP-ID

mp-1035311

Elements

Sites

Density

3.8041

g/cm³

Volume

310.72

Å³

Cell a

8.5526

Cell b

8.5526

Cell c

4.2478

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
14.65	6.0476	12.6	(1,1,0)
20.77	4.2763	6.4	(2,0,0)
20.91	4.2478	3.1	(0,0,1)
25.63	3.4760	7.0	(1,1,1)
29.54	3.0238	2.7	(2,2,0)
29.64	3.0137	5.3	(2,0,1)
33.12	2.7046	4.1	(3,1,0)
36.47	2.4634	27.8	(2,2,1)
39.50	2.2814	5.0	(3,1,1)
42.27	2.1382	100.0	(4,0,0)
42.57	2.1239	49.3	(0,0,2)
43.71	2.0710	1.3	(3,2,1)
45.25	2.0039	1.4	(1,1,2)
47.55	1.9124	1.3	(4,2,0)
47.61	1.9099	1.2	(4,0,1)
47.82	1.9022	1.3	(2,0,2)
50.09	1.8212	1.4	(3,3,1)
52.47	1.7438	1.8	(4,2,1)
54.97	1.6704	1.7	(3,1,2)
59.23	1.5601	1.0	(5,1,1)
61.31	1.5119	28.0	(4,4,0)
61.54	1.5068	55.7	(4,0,2)
73.49	1.2886	10.4	(6,2,1)
73.91	1.2823	5.1	(2,2,3)

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Energy Properties

Formation Energy/atom

-2.82853

eV/atom

Energy/atom

-6.44560

eV/atom

Energy above Hull

0.0531

eV/atom

Uncorrected Energy

-6.0396

eV/atom

Volume/atom

9.71

Å³

c/a Ratio

0.4967

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.6905

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011880

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

3.9231

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0419

smaller = more stable mixing

VEC

3.406

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.062

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxnr aaacgxqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035311

Reference Citation

The crystal structure and related material properties of Mg14CrCuO16 were obtained from the Materials Project database (MP-ID: mp-1035311, 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_Mg14CrCuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55261462
_cell_length_b   8.55261462
_cell_length_c   4.24781064
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CrCuO16
_chemical_formula_sum   'Mg14 Cr1 Cu1 O16'
_cell_volume   310.71552597
_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  0.24699986  0.50000000  1.0
  Mg  Mg3  1  0.00000000  0.75300014  0.50000000  1.0
  Mg  Mg4  1  0.50000000  0.24729316  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.75270684  0.50000000  1.0
  Mg  Mg6  1  0.24699986  0.00000000  0.50000000  1.0
  Mg  Mg7  1  0.24729316  0.50000000  0.50000000  1.0
  Mg  Mg8  1  0.75300014  0.00000000  0.50000000  1.0
  Mg  Mg9  1  0.75270684  0.50000000  0.50000000  1.0
  Mg  Mg10  1  0.24537305  0.24537305  0.00000000  1.0
  Mg  Mg11  1  0.24537305  0.75462695  0.00000000  1.0
  Mg  Mg12  1  0.75462695  0.24537305  0.00000000  1.0
  Mg  Mg13  1  0.75462695  0.75462695  0.00000000  1.0
  Cr  Cr14  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26326325  0.00000000  0.00000000  1.0
  O  O17  1  0.25694583  0.50000000  0.00000000  1.0
  O  O18  1  0.73673675  0.00000000  0.00000000  1.0
  O  O19  1  0.74305417  0.50000000  0.00000000  1.0
  O  O20  1  0.25052886  0.25052886  0.50000000  1.0
  O  O21  1  0.25052886  0.74947114  0.50000000  1.0
  O  O22  1  0.74947114  0.25052886  0.50000000  1.0
  O  O23  1  0.74947114  0.74947114  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  0.26326325  0.00000000  1.0
  O  O29  1  0.00000000  0.73673675  0.00000000  1.0
  O  O30  1  0.50000000  0.25694583  0.00000000  1.0
  O  O31  1  0.50000000  0.74305417  0.00000000  1.0

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