Basic Information
Formula
BaMg6Co
MP-ID
mp-1022221
Elements
3
Sites
8
Density
2.7365
g/cm³
Volume
207.58
ų
Cell a
8.1579
Å
Cell b
8.1579
Å
Cell c
4.4849
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
135.94
°
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 |
|---|---|---|---|
| 11.70 | 7.5621 | 17.7 | (1,-1,0) |
| 15.62 | 5.6736 | 100.0 | (1,0,0) |
| 19.80 | 4.4849 | 7.7 | (0,0,1) |
| 22.85 | 3.8913 | 14.0 | (2,-1,0) |
| 23.06 | 3.8575 | 60.9 | (1,-1,1) |
| 23.53 | 3.7811 | 10.1 | (2,-2,0) |
| 25.31 | 3.5184 | 40.7 | (1,0,1) |
| 29.18 | 3.0603 | 13.1 | (1,1,0) |
| 30.41 | 2.9392 | 91.0 | (2,-1,1) |
| 30.93 | 2.8908 | 41.9 | (2,-2,1) |
| 31.54 | 2.8368 | 41.8 | (2,0,0) |
| 33.03 | 2.7118 | 49.8 | (3,-2,0) |
| 35.51 | 2.5279 | 3.7 | (1,1,1) |
| 35.62 | 2.5207 | 16.7 | (3,-3,0) |
| 37.51 | 2.3975 | 77.1 | (2,0,1) |
| 37.82 | 2.3788 | 5.0 | (3,-1,0) |
| 38.81 | 2.3206 | 14.1 | (3,-2,1) |
| 40.22 | 2.2425 | 32.4 | (0,0,2) |
| 41.08 | 2.1974 | 4.4 | (3,-3,1) |
| 42.03 | 2.1499 | 1.7 | (1,-1,2) |
| 43.04 | 2.1015 | 28.3 | (3,-1,1) |
| 43.39 | 2.0855 | 15.0 | (1,0,2) |
| 44.47 | 2.0374 | 13.3 | (4,-3,0) |
| 44.83 | 2.0219 | 5.9 | (2,1,0) |
Energy Properties
Formation Energy/atom
0.22449
eV/atom
Energy/atom
-2.12991
eV/atom
Energy above Hull
0.2578
eV/atom
Uncorrected Energy
-2.1299
eV/atom
Volume/atom
25.95
ų
c/a Ratio
0.5498
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1629
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.000780
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
0.5665
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.100%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2496
smaller = more stable mixing
VEC
2.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.209
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-1022221
Reference Citation
The crystal structure and related material properties of BaMg6Co were obtained from the Materials Project database (MP-ID: mp-1022221, 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_BaMg6Co
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.15788761
_cell_length_b 8.15788761
_cell_length_c 4.48491800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 135.93503728
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Co
_chemical_formula_sum 'Ba1 Mg6 Co1'
_cell_volume 207.58240647
_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 0.27625600 0.72374400 0.50000000 1.0
Mg Mg1 1 0.20929300 0.29487400 0.00000000 1.0
Mg Mg2 1 0.70512600 0.79070700 0.00000000 1.0
Mg Mg3 1 0.68065900 0.31934100 0.00000000 1.0
Mg Mg4 1 0.31629500 0.16170700 0.50000000 1.0
Mg Mg5 1 0.83829300 0.68370500 0.50000000 1.0
Mg Mg6 1 0.87030400 0.12969600 0.50000000 1.0
Co Co7 1 0.10377300 0.89622700 0.00000000 1.0
