Basic Information
Formula
BaMg14Cu
MP-ID
mp-1026889
Elements
3
Sites
16
Density
2.3037
g/cm³
Volume
390.06
ų
Cell a
6.5643
Å
Cell b
6.5643
Å
Cell c
10.4528
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.46 | 10.4528 | 3.2 | (0,0,0,1) |
| 15.59 | 5.6848 | 36.4 | (1,0,-1,0) |
| 16.96 | 5.2264 | 11.1 | (0,0,0,2) |
| 17.76 | 4.9940 | 7.9 | (1,0,-1,1) |
| 23.12 | 3.8475 | 29.5 | (1,0,-1,2) |
| 25.57 | 3.4843 | 2.8 | (0,0,0,3) |
| 27.17 | 3.2821 | 10.0 | (2,-1,-1,0) |
| 28.50 | 3.1314 | 4.1 | (2,-1,-1,1) |
| 30.08 | 2.9707 | 4.9 | (1,0,-1,3) |
| 31.47 | 2.8424 | 29.2 | (2,0,-2,0) |
| 32.21 | 2.7795 | 12.5 | (2,-1,-1,2) |
| 32.65 | 2.7428 | 3.1 | (2,0,-2,1) |
| 34.32 | 2.6132 | 22.7 | (0,0,0,4) |
| 35.97 | 2.4970 | 100.0 | (2,0,-2,2) |
| 37.89 | 2.3744 | 7.8 | (1,0,-1,4) |
| 40.98 | 2.2025 | 1.2 | (2,0,-2,3) |
| 42.05 | 2.1487 | 5.9 | (3,-1,-2,0) |
| 42.97 | 2.1047 | 1.3 | (3,-1,-2,1) |
| 44.31 | 2.0444 | 5.9 | (2,-1,-1,4) |
| 45.65 | 1.9873 | 9.9 | (3,-1,-2,2) |
| 47.25 | 1.9237 | 18.1 | (2,0,-2,4) |
| 48.01 | 1.8949 | 1.4 | (3,0,-3,0) |
| 48.85 | 1.8646 | 1.0 | (3,0,-3,1) |
| 49.86 | 1.8289 | 1.3 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
0.12764
eV/atom
Energy/atom
-1.67516
eV/atom
Energy above Hull
0.1637
eV/atom
Uncorrected Energy
-1.6752
eV/atom
Volume/atom
24.38
ų
c/a Ratio
1.5924
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.875
Element Family
Alkali-AlkEarth
Solute Fraction
0.125
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.4634
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
3.8528
J/mol·K
Ω Parameter
1.6820
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.814%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1807
smaller = more stable mixing
VEC
2.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.188
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4218
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1026889
Reference Citation
The crystal structure and related material properties of BaMg14Cu were obtained from the Materials Project database (MP-ID: mp-1026889, 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_BaMg14Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.56426500
_cell_length_b 6.56426444
_cell_length_c 10.45276496
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000282
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14Cu
_chemical_formula_sum 'Ba1 Mg14 Cu1'
_cell_volume 390.06230044
_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 0.16666700 0.33333300 0.62500000 1.0
Mg Mg1 1 0.15730717 0.82865309 0.12500000 1.0
Mg Mg2 1 0.18022879 0.84011389 0.62500000 1.0
Mg Mg3 1 0.67134691 0.34269283 0.12500000 1.0
Mg Mg4 1 0.65988611 0.31977121 0.62500000 1.0
Mg Mg5 1 0.67134691 0.82865309 0.12500000 1.0
Mg Mg6 1 0.65988611 0.84011389 0.62500000 1.0
Mg Mg7 1 0.33253406 0.16746594 0.34978850 1.0
Mg Mg8 1 0.33253406 0.16746594 0.90021150 1.0
Mg Mg9 1 0.33253406 0.66506912 0.34978850 1.0
Mg Mg10 1 0.33253406 0.66506912 0.90021150 1.0
Mg Mg11 1 0.83493088 0.16746594 0.34978850 1.0
Mg Mg12 1 0.83493088 0.16746594 0.90021150 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38192599 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86807401 1.0
Cu Cu15 1 0.16666700 0.33333300 0.12500000 1.0
