Basic Information
Formula
BaMg6Ni
MP-ID
mp-1022055
Elements
3
Sites
16
Density
2.7521
g/cm³
Volume
412.53
ų
Cell a
5.0021
Å
Cell b
6.0245
Å
Cell c
13.6893
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 12.93 | 6.8446 | 58.2 | (0,0,2) |
| 16.07 | 5.5141 | 42.8 | (0,1,1) |
| 17.73 | 5.0021 | 49.8 | (1,0,0) |
| 22.01 | 4.0386 | 36.0 | (1,0,2) |
| 24.02 | 3.7048 | 43.2 | (1,1,1) |
| 24.47 | 3.6375 | 47.8 | (0,1,3) |
| 26.04 | 3.4223 | 3.4 | (0,0,4) |
| 29.66 | 3.0122 | 14.7 | (0,2,0) |
| 30.38 | 2.9419 | 100.0 | (1,1,3) |
| 31.68 | 2.8245 | 49.8 | (1,0,4) |
| 32.47 | 2.7571 | 42.1 | (0,2,2) |
| 34.77 | 2.5805 | 18.8 | (1,2,0) |
| 35.91 | 2.5010 | 50.8 | (2,0,0) |
| 36.03 | 2.4925 | 47.7 | (0,1,5) |
| 37.24 | 2.4146 | 99.8 | (1,2,2) |
| 38.32 | 2.3491 | 8.5 | (2,0,2) |
| 39.50 | 2.2815 | 4.5 | (0,0,6) |
| 39.57 | 2.2777 | 9.0 | (2,1,1) |
| 39.87 | 2.2611 | 1.6 | (0,2,4) |
| 40.43 | 2.2309 | 27.5 | (1,1,5) |
| 43.93 | 2.0609 | 19.7 | (2,1,3) |
| 44.89 | 2.0193 | 1.6 | (2,0,4) |
| 45.66 | 1.9869 | 3.5 | (0,3,1) |
| 47.24 | 1.9242 | 7.9 | (2,2,0) |
Energy Properties
Formation Energy/atom
0.12045
eV/atom
Energy/atom
-2.06480
eV/atom
Energy above Hull
0.2084
eV/atom
Uncorrected Energy
-2.0648
eV/atom
Volume/atom
25.78
ų
c/a Ratio
2.7367
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
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
0.8426
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.238%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2580
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-7.500
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-1022055
Reference Citation
The crystal structure and related material properties of BaMg6Ni were obtained from the Materials Project database (MP-ID: mp-1022055, 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_BaMg6Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.00208800
_cell_length_b 6.02448800
_cell_length_c 13.68925300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Ni
_chemical_formula_sum 'Ba2 Mg12 Ni2'
_cell_volume 412.52590104
_cell_formula_units_Z 2
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 0.20181300 1.0
Ba Ba1 1 0.50000000 0.00000000 0.70181300 1.0
Mg Mg2 1 0.50000000 0.24521400 0.44357600 1.0
Mg Mg3 1 0.50000000 0.75478600 0.44357600 1.0
Mg Mg4 1 0.00000000 0.76405800 0.07529500 1.0
Mg Mg5 1 0.00000000 0.23594200 0.07529500 1.0
Mg Mg6 1 0.00000000 0.00000000 0.29426400 1.0
Mg Mg7 1 0.00000000 0.50000000 0.37105400 1.0
Mg Mg8 1 0.50000000 0.74521400 0.94357600 1.0
Mg Mg9 1 0.50000000 0.25478600 0.94357600 1.0
Mg Mg10 1 0.00000000 0.26405800 0.57529500 1.0
Mg Mg11 1 0.00000000 0.73594200 0.57529500 1.0
Mg Mg12 1 0.00000000 0.50000000 0.79426400 1.0
Mg Mg13 1 0.00000000 0.00000000 0.87105400 1.0
Ni Ni14 1 0.50000000 0.00000000 0.09512300 1.0
Ni Ni15 1 0.50000000 0.50000000 0.59512300 1.0
