BaMg14CuO16
High-Entropy Materials HEAMP-ID: mp-1035297 · Space group: Pmmm (#47)
Basic Information
Formula
BaMg14CuO16
MP-ID
mp-1035297
Elements
4
Sites
32
Density
3.8494
g/cm³
Volume
343.86
ų
Cell a
8.9119
Å
Cell b
8.6340
Å
Cell c
4.4689
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmmm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.93 | 8.9119 | 61.4 | (1,0,0) |
| 10.25 | 8.6340 | 6.4 | (0,1,0) |
| 14.28 | 6.2011 | 7.5 | (1,1,0) |
| 19.87 | 4.4689 | 20.4 | (0,0,1) |
| 19.93 | 4.4560 | 22.1 | (2,0,0) |
| 20.57 | 4.3170 | 20.3 | (0,2,0) |
| 22.25 | 3.9948 | 26.1 | (1,0,1) |
| 22.40 | 3.9688 | 4.1 | (0,1,1) |
| 22.45 | 3.9597 | 4.3 | (2,1,0) |
| 22.89 | 3.8852 | 26.5 | (1,2,0) |
| 24.55 | 3.6255 | 9.1 | (1,1,1) |
| 28.28 | 3.1554 | 18.3 | (2,0,1) |
| 28.75 | 3.1049 | 17.4 | (0,2,1) |
| 28.79 | 3.1005 | 18.5 | (2,2,0) |
| 30.08 | 2.9706 | 16.7 | (3,0,0) |
| 30.15 | 2.9637 | 6.1 | (2,1,1) |
| 30.49 | 2.9320 | 31.0 | (1,2,1) |
| 31.07 | 2.8780 | 4.8 | (0,3,0) |
| 31.86 | 2.8090 | 2.7 | (3,1,0) |
| 32.70 | 2.7387 | 3.9 | (1,3,0) |
| 35.23 | 2.5475 | 77.5 | (2,2,1) |
| 36.31 | 2.4739 | 13.7 | (3,0,1) |
| 36.72 | 2.4472 | 13.3 | (3,2,0) |
| 37.16 | 2.4196 | 2.6 | (0,3,1) |
Energy Properties
Formation Energy/atom
-2.71266
eV/atom
Energy/atom
-6.08804
eV/atom
Energy above Hull
0.1949
eV/atom
Uncorrected Energy
-5.7445
eV/atom
Volume/atom
10.75
ų
c/a Ratio
0.5015
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
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
7.0991
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
46.913%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0674
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
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1035297
Reference Citation
The crystal structure and related material properties of BaMg14CuO16 were obtained from the Materials Project database (MP-ID: mp-1035297, 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_BaMg14CuO16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.91192197
_cell_length_b 8.63397933
_cell_length_c 4.46890056
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14CuO16
_chemical_formula_sum 'Ba1 Mg14 Cu1 O16'
_cell_volume 343.86111806
_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
Ba Ba0 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 0.23212599 0.50000000 1.0
Mg Mg4 1 -0.00000000 0.76787401 0.50000000 1.0
Mg Mg5 1 0.50000000 0.24627151 0.50000000 1.0
Mg Mg6 1 0.50000000 0.75372849 0.50000000 1.0
Mg Mg7 1 0.25294100 -0.00000000 0.50000000 1.0
Mg Mg8 1 0.26830425 0.50000000 0.50000000 1.0
Mg Mg9 1 0.74705900 0.00000000 0.50000000 1.0
Mg Mg10 1 0.73169575 0.50000000 0.50000000 1.0
Mg Mg11 1 0.26152112 0.23951810 0.00000000 1.0
Mg Mg12 1 0.26152112 0.76048190 0.00000000 1.0
Mg Mg13 1 0.73847888 0.23951810 0.00000000 1.0
Mg Mg14 1 0.73847888 0.76048190 -0.00000000 1.0
Cu Cu15 1 -0.00000000 0.00000000 -0.00000000 1.0
O O16 1 0.27197650 -0.00000000 -0.00000000 1.0
O O17 1 0.27970175 0.50000000 0.00000000 1.0
O O18 1 0.72802350 0.00000000 0.00000000 1.0
O O19 1 0.72029825 0.50000000 -0.00000000 1.0
O O20 1 0.24872693 0.25025130 0.50000000 1.0
O O21 1 0.24872693 0.74974870 0.50000000 1.0
O O22 1 0.75127307 0.25025130 0.50000000 1.0
O O23 1 0.75127307 0.74974870 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 0.21699714 -0.00000000 1.0
O O29 1 -0.00000000 0.78300286 0.00000000 1.0
O O30 1 0.50000000 0.24741516 -0.00000000 1.0
O O31 1 0.50000000 0.75258484 0.00000000 1.0
