BaMg14CuO16
高熵材料 HEAMP-ID: mp-1035414 · Space group: P4/mmm (#123)
Basic Information
Formula
BaMg14CuO16
MP-ID
mp-1035414
Elements
4
Sites
32
Density
3.8815
g/cm³
Volume
341.02
ų
Cell a
8.7747
Å
Cell b
8.7747
Å
Cell c
4.4291
Å
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
tP
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 |
|---|---|---|---|
| 10.08 | 8.7747 | 7.2 | (1,0,0) |
| 14.27 | 6.2047 | 33.9 | (1,1,0) |
| 20.05 | 4.4291 | 11.1 | (0,0,1) |
| 20.24 | 4.3874 | 23.3 | (2,0,0) |
| 22.49 | 3.9540 | 4.9 | (1,0,1) |
| 22.66 | 3.9242 | 5.1 | (2,1,0) |
| 24.70 | 3.6049 | 25.9 | (1,1,1) |
| 28.64 | 3.1170 | 19.3 | (2,0,1) |
| 28.78 | 3.1023 | 10.1 | (2,2,0) |
| 30.43 | 2.9372 | 7.4 | (2,1,1) |
| 30.56 | 2.9249 | 5.7 | (3,0,0) |
| 32.26 | 2.7748 | 17.5 | (3,1,0) |
| 35.32 | 2.5410 | 42.2 | (2,2,1) |
| 36.83 | 2.4407 | 2.5 | (3,0,1) |
| 36.94 | 2.4337 | 3.2 | (3,2,0) |
| 38.28 | 2.3515 | 17.6 | (3,1,1) |
| 40.74 | 2.2146 | 54.0 | (0,0,2) |
| 41.15 | 2.1937 | 100.0 | (4,0,0) |
| 43.38 | 2.0857 | 4.5 | (1,1,2) |
| 43.77 | 2.0682 | 5.9 | (3,3,0) |
| 45.90 | 1.9770 | 5.4 | (2,0,2) |
| 46.18 | 1.9658 | 4.7 | (4,0,1) |
| 46.27 | 1.9621 | 4.6 | (4,2,0) |
| 47.12 | 1.9286 | 1.5 | (2,1,2) |
Energy Properties
Formation Energy/atom
-2.70075
eV/atom
Energy/atom
-6.07613
eV/atom
Energy above Hull
0.2068
eV/atom
Uncorrected Energy
-5.7326
eV/atom
Volume/atom
10.66
ų
c/a Ratio
0.5048
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7183
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.002110
μB/ų
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
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-1035414
Reference Citation
The crystal structure and related material properties of BaMg14CuO16 were obtained from the Materials Project database (MP-ID: mp-1035414, 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 8.77469572
_cell_length_b 8.77469572
_cell_length_c 4.42911165
_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 341.02071369
_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 0.50000000 0.50000000 -0.00000000 1.0
Mg Mg1 1 -0.00000000 0.50000000 -0.00000000 1.0
Mg Mg2 1 0.50000000 -0.00000000 -0.00000000 1.0
Mg Mg3 1 -0.00000000 0.24433436 0.50000000 1.0
Mg Mg4 1 -0.00000000 0.75566564 0.50000000 1.0
Mg Mg5 1 0.50000000 0.23067535 0.50000000 1.0
Mg Mg6 1 0.50000000 0.76932465 0.50000000 1.0
Mg Mg7 1 0.24433436 -0.00000000 0.50000000 1.0
Mg Mg8 1 0.23067535 0.50000000 0.50000000 1.0
Mg Mg9 1 0.75566564 -0.00000000 0.50000000 1.0
Mg Mg10 1 0.76932465 0.50000000 0.50000000 1.0
Mg Mg11 1 0.23919349 0.23919349 -0.00000000 1.0
Mg Mg12 1 0.23919349 0.76080651 -0.00000000 1.0
Mg Mg13 1 0.76080651 0.23919349 -0.00000000 1.0
Mg Mg14 1 0.76080651 0.76080651 -0.00000000 1.0
Cu Cu15 1 -0.00000000 -0.00000000 -0.00000000 1.0
O O16 1 0.24959842 -0.00000000 0.00000000 1.0
O O17 1 0.22034316 0.50000000 -0.00000000 1.0
O O18 1 0.75040158 -0.00000000 -0.00000000 1.0
O O19 1 0.77965684 0.50000000 -0.00000000 1.0
O O20 1 0.24973504 0.24973504 0.50000000 1.0
O O21 1 0.24973504 0.75026496 0.50000000 1.0
O O22 1 0.75026496 0.24973504 0.50000000 1.0
O O23 1 0.75026496 0.75026496 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 0.24959842 0.00000000 1.0
O O29 1 -0.00000000 0.75040158 -0.00000000 1.0
O O30 1 0.50000000 0.22034316 -0.00000000 1.0
O O31 1 0.50000000 0.77965684 -0.00000000 1.0
