SrMg6CuO8

High-Entropy Materials HEA

MP-ID: mp-1032276 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6CuO8

MP-ID

mp-1032276

Elements

Sites

Density

4.0222

g/cm³

Volume

175.45

Å³

Cell a

8.5834

Cell b

4.5212

Cell c

4.5212

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
19.64	4.5212	35.0	(0,1,0)
20.70	4.2917	16.4	(2,0,0)
27.91	3.1970	15.2	(0,1,1)
28.68	3.1127	29.3	(2,1,0)
29.82	2.9959	1.0	(1,1,1)
31.26	2.8611	1.7	(3,0,0)
35.00	2.5638	47.8	(2,1,1)
37.19	2.4177	1.4	(3,1,0)
39.88	2.2606	100.0	(0,2,0)
42.11	2.1459	40.1	(4,0,0)
44.83	2.0219	8.3	(0,2,1)
45.34	2.0001	8.4	(2,2,0)
46.87	1.9386	6.5	(4,1,0)
49.86	1.8291	12.3	(2,2,1)
51.28	1.7817	5.4	(4,1,1)
51.52	1.7738	1.6	(3,2,0)
57.67	1.5985	29.9	(0,2,2)
59.39	1.5563	51.5	(4,2,0)
61.53	1.5071	1.6	(0,3,0)
61.95	1.4980	3.2	(2,2,2)
63.18	1.4716	5.2	(4,2,1)
65.26	1.4297	2.6	(0,3,1)
65.66	1.4219	2.6	(2,3,0)
68.84	1.3639	2.7	(6,1,0)

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Energy Properties

Formation Energy/atom

-2.58775

eV/atom

Energy/atom

-6.03513

eV/atom

Energy above Hull

0.2104

eV/atom

Uncorrected Energy

-5.6916

eV/atom

Volume/atom

10.97

Å³

c/a Ratio

0.5267

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.4464

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002540

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

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

4.9305

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.144%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0645

smaller = more stable mixing

VEC

3.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtay aaacgtew

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032276

Reference Citation

The crystal structure and related material properties of SrMg6CuO8 were obtained from the Materials Project database (MP-ID: mp-1032276, 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_SrMg6CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58338372
_cell_length_b   4.52118650
_cell_length_c   4.52118650
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6CuO8
_chemical_formula_sum   'Sr1 Mg6 Cu1 O8'
_cell_volume   175.45403987
_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
  Sr  Sr0  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.23768119  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.76231881  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.23768119  0.50000000  -0.00000000  1.0
  Mg  Mg6  1  0.76231881  0.50000000  0.00000000  1.0
  Cu  Cu7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.22536567  0.00000000  -0.00000000  1.0
  O  O9  1  0.77463433  -0.00000000  0.00000000  1.0
  O  O10  1  0.24955205  0.50000000  0.50000000  1.0
  O  O11  1  0.75044795  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  0.00000000  1.0

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