Basic Information
Formula
BaMg14Ni
MP-ID
mp-1099078
Elements
3
Sites
16
Density
2.3218
g/cm³
Volume
383.55
ų
Cell a
6.4611
Å
Cell b
6.4611
Å
Cell c
10.6092
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 |
|---|---|---|---|
| 8.33 | 10.6092 | 3.7 | (0,0,0,1) |
| 15.84 | 5.5955 | 38.4 | (1,0,-1,0) |
| 16.71 | 5.3046 | 12.3 | (0,0,0,2) |
| 17.92 | 4.9493 | 8.2 | (1,0,-1,1) |
| 23.10 | 3.8496 | 27.7 | (1,0,-1,2) |
| 25.18 | 3.5364 | 3.4 | (0,0,0,3) |
| 27.61 | 3.2305 | 3.2 | (1,1,-2,0) |
| 27.61 | 3.2305 | 6.5 | (2,-1,-1,0) |
| 28.89 | 3.0904 | 5.3 | (2,-1,-1,1) |
| 29.89 | 2.9894 | 7.6 | (1,0,-1,3) |
| 31.99 | 2.7977 | 28.9 | (2,0,-2,0) |
| 32.45 | 2.7591 | 4.1 | (1,1,-2,2) |
| 32.45 | 2.7591 | 8.1 | (2,-1,-1,2) |
| 33.11 | 2.7053 | 2.4 | (2,0,-2,1) |
| 33.11 | 2.7053 | 1.2 | (2,-2,0,1) |
| 33.80 | 2.6523 | 23.4 | (0,0,0,4) |
| 36.30 | 2.4746 | 100.0 | (2,0,-2,2) |
| 37.53 | 2.3967 | 8.4 | (1,0,-1,4) |
| 41.14 | 2.1941 | 1.3 | (2,0,-2,3) |
| 42.76 | 2.1149 | 3.3 | (3,-1,-2,0) |
| 42.76 | 2.1149 | 1.6 | (3,-2,-1,0) |
| 43.64 | 2.0741 | 1.6 | (3,-1,-2,1) |
| 44.18 | 2.0499 | 6.0 | (2,-1,-1,4) |
| 46.21 | 1.9645 | 10.9 | (3,-1,-2,2) |
Energy Properties
Formation Energy/atom
0.14581
eV/atom
Energy/atom
-1.76204
eV/atom
Energy above Hull
0.1921
eV/atom
Uncorrected Energy
-1.7620
eV/atom
Volume/atom
23.97
ų
c/a Ratio
1.6420
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0062
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
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
0.8614
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.169%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1828
smaller = more stable mixing
VEC
2.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.375
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-1099078
Reference Citation
The crystal structure and related material properties of BaMg14Ni were obtained from the Materials Project database (MP-ID: mp-1099078, 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_BaMg14Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.46107741
_cell_length_b 6.46107741
_cell_length_c 10.60918300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999394
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14Ni
_chemical_formula_sum 'Ba1 Mg14 Ni1'
_cell_volume 383.55044180
_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 0.00000000 0.00000000 0.50000000 1.0
Mg Mg1 1 0.98729100 0.49364600 0.00000000 1.0
Mg Mg2 1 0.01191500 0.50595700 0.50000000 1.0
Mg Mg3 1 0.50635400 0.01270900 0.00000000 1.0
Mg Mg4 1 0.49404300 0.98808500 0.50000000 1.0
Mg Mg5 1 0.50635400 0.49364600 0.00000000 1.0
Mg Mg6 1 0.49404300 0.50595700 0.50000000 1.0
Mg Mg7 1 0.16120300 0.83879700 0.22023700 1.0
Mg Mg8 1 0.16120300 0.83879700 0.77976300 1.0
Mg Mg9 1 0.16120300 0.32240600 0.22023700 1.0
Mg Mg10 1 0.16120300 0.32240600 0.77976300 1.0
Mg Mg11 1 0.67759400 0.83879700 0.22023700 1.0
Mg Mg12 1 0.67759400 0.83879700 0.77976300 1.0
Mg Mg13 1 0.66666700 0.33333300 0.26680500 1.0
Mg Mg14 1 0.66666700 0.33333300 0.73319500 1.0
Ni Ni15 1 0.00000000 0.00000000 0.00000000 1.0
