Basic Information
Formula
BaMg6Cu
MP-ID
mp-1022107
Elements
3
Sites
8
Density
2.7436
g/cm³
Volume
209.84
ų
Cell a
7.5835
Å
Cell b
7.5835
Å
Cell c
4.8817
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
131.63
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 12.80 | 6.9178 | 10.7 | (1,-1,0) |
| 15.63 | 5.6682 | 97.7 | (1,0,0) |
| 18.17 | 4.8817 | 7.7 | (0,0,1) |
| 22.29 | 3.9886 | 60.4 | (1,-1,1) |
| 24.03 | 3.7033 | 10.2 | (2,-1,0) |
| 24.06 | 3.6990 | 46.3 | (1,0,1) |
| 25.76 | 3.4589 | 10.4 | (2,-2,0) |
| 28.73 | 3.1068 | 14.8 | (1,1,0) |
| 30.29 | 2.9504 | 100.0 | (2,-1,1) |
| 31.57 | 2.8341 | 40.7 | (2,0,0) |
| 31.70 | 2.8223 | 51.6 | (2,-2,1) |
| 34.21 | 2.6210 | 3.2 | (1,1,1) |
| 35.51 | 2.5278 | 42.0 | (3,-2,0) |
| 36.67 | 2.4510 | 95.4 | (2,0,1) |
| 36.82 | 2.4409 | 43.2 | (0,0,2) |
| 38.97 | 2.3113 | 6.9 | (3,-1,0) |
| 39.06 | 2.3060 | 11.5 | (3,-3,0) |
| 39.14 | 2.3018 | 1.6 | (1,-1,2) |
| 40.17 | 2.2447 | 10.0 | (3,-2,1) |
| 40.23 | 2.2418 | 18.8 | (1,0,2) |
| 43.31 | 2.0890 | 16.4 | (3,-1,1) |
| 44.22 | 2.0484 | 7.3 | (2,1,0) |
| 44.45 | 2.0380 | 4.0 | (2,-1,2) |
| 45.48 | 1.9943 | 4.4 | (2,-2,2) |
Energy Properties
Formation Energy/atom
0.11455
eV/atom
Energy/atom
-1.86058
eV/atom
Energy above Hull
0.1821
eV/atom
Uncorrected Energy
-1.8606
eV/atom
Volume/atom
26.23
ų
c/a Ratio
0.6437
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0023
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7356
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.1160
J/mol·K
Ω Parameter
1.6097
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.699%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2552
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.750
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1022107
Reference Citation
The crystal structure and related material properties of BaMg6Cu were obtained from the Materials Project database (MP-ID: mp-1022107, 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_BaMg6Cu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58344580
_cell_length_b 7.58344580
_cell_length_c 4.88173800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 131.63036660
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Cu
_chemical_formula_sum 'Ba1 Mg6 Cu1'
_cell_volume 209.83963647
_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 0.28680400 0.71319600 0.50000000 1.0
Mg Mg1 1 0.19999400 0.30433800 0.00000000 1.0
Mg Mg2 1 0.69566200 0.80000600 0.00000000 1.0
Mg Mg3 1 0.69370100 0.30629900 0.00000000 1.0
Mg Mg4 1 0.32346100 0.18044400 0.50000000 1.0
Mg Mg5 1 0.81955600 0.67653900 0.50000000 1.0
Mg Mg6 1 0.87180400 0.12819600 0.50000000 1.0
Cu Cu7 1 0.10901900 0.89098100 0.00000000 1.0
