SrMg14CuO16

High-Entropy Materials HEA

MP-ID: mp-1035243 · Space group: Pmmm (#47)

Materials Project API

Basic Information

Formula

SrMg14CuO16

MP-ID

mp-1035243

Elements

Sites

Density

3.7730

g/cm³

Volume

328.95

Å³

Cell a

8.7640

Cell b

8.5495

Cell c

4.3903

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
10.09	8.7640	36.1	(1,0,0)
20.23	4.3903	11.7	(0,0,1)
20.27	4.3820	12.3	(2,0,0)
20.78	4.2747	11.5	(0,2,0)
22.65	3.9253	14.6	(1,0,1)
23.15	3.8421	15.3	(1,2,0)
28.79	3.1015	10.4	(2,0,1)
29.16	3.0627	10.0	(0,2,1)
29.18	3.0599	10.3	(2,2,0)
30.60	2.9213	9.1	(3,0,0)
30.93	2.8913	17.6	(1,2,1)
31.39	2.8498	1.4	(0,3,0)
35.77	2.5103	64.6	(2,2,1)
36.96	2.4321	8.1	(3,0,1)
37.28	2.4119	7.3	(3,2,0)
41.12	2.1951	100.0	(0,0,2)
41.20	2.1910	96.7	(4,0,0)
42.28	2.1374	89.2	(0,4,0)
42.45	2.1294	2.5	(1,0,2)
42.78	2.1139	6.0	(3,2,1)
43.59	2.0765	1.9	(1,4,0)
46.26	1.9626	2.8	(2,0,2)
46.31	1.9604	2.3	(4,0,1)
46.51	1.9527	2.8	(0,2,2)

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Energy Properties

Formation Energy/atom

-2.81361

eV/atom

Energy/atom

-6.18191

eV/atom

Energy above Hull

0.1046

eV/atom

Uncorrected Energy

-5.8384

eV/atom

Volume/atom

10.28

Å³

c/a Ratio

0.5009

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

0.001010

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

7.1210

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.311%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0648

smaller = more stable mixing

VEC

3.281

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6671

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgxlb aaacgxps

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1035243

Reference Citation

The crystal structure and related material properties of SrMg14CuO16 were obtained from the Materials Project database (MP-ID: mp-1035243, 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_SrMg14CuO16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76396501
_cell_length_b   8.54948464
_cell_length_c   4.39025423
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg14CuO16
_chemical_formula_sum   'Sr1 Mg14 Cu1 O16'
_cell_volume   328.95026560
_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  0.00000000  0.50000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.00000000  1.0
  Mg  Mg3  1  0.00000000  0.23939092  0.50000000  1.0
  Mg  Mg4  1  0.00000000  0.76060908  0.50000000  1.0
  Mg  Mg5  1  0.50000000  0.24800674  0.50000000  1.0
  Mg  Mg6  1  0.50000000  0.75199326  0.50000000  1.0
  Mg  Mg7  1  0.25162309  0.00000000  0.50000000  1.0
  Mg  Mg8  1  0.26047531  0.50000000  0.50000000  1.0
  Mg  Mg9  1  0.74837691  0.00000000  0.50000000  1.0
  Mg  Mg10  1  0.73952469  0.50000000  0.50000000  1.0
  Mg  Mg11  1  0.25790297  0.24261976  -0.00000000  1.0
  Mg  Mg12  1  0.25790297  0.75738024  -0.00000000  1.0
  Mg  Mg13  1  0.74209703  0.24261976  -0.00000000  1.0
  Mg  Mg14  1  0.74209703  0.75738024  -0.00000000  1.0
  Cu  Cu15  1  0.00000000  0.00000000  0.00000000  1.0
  O  O16  1  0.26591037  0.00000000  -0.00000000  1.0
  O  O17  1  0.27062872  0.50000000  -0.00000000  1.0
  O  O18  1  0.73408963  0.00000000  0.00000000  1.0
  O  O19  1  0.72937128  0.50000000  0.00000000  1.0
  O  O20  1  0.24876773  0.24979624  0.50000000  1.0
  O  O21  1  0.24876773  0.75020376  0.50000000  1.0
  O  O22  1  0.75123227  0.24979624  0.50000000  1.0
  O  O23  1  0.75123227  0.75020376  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  0.22491263  -0.00000000  1.0
  O  O29  1  0.00000000  0.77508737  -0.00000000  1.0
  O  O30  1  0.50000000  0.24825696  0.00000000  1.0
  O  O31  1  0.50000000  0.75174304  -0.00000000  1.0

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