Basic Information
Formula
BaMg14Fe
MP-ID
mp-1027859
Elements
3
Sites
16
Density
2.3057
g/cm³
Volume
384.18
ų
Cell a
6.4930
Å
Cell b
6.4930
Å
Cell c
10.5224
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 |
|---|---|---|---|
| 8.40 | 10.5224 | 3.2 | (0,0,0,1) |
| 15.76 | 5.6231 | 24.7 | (1,0,-1,0) |
| 15.76 | 5.6231 | 12.4 | (0,1,-1,0) |
| 16.85 | 5.2612 | 12.3 | (0,0,0,2) |
| 17.89 | 4.9594 | 10.1 | (1,0,-1,1) |
| 23.15 | 3.8418 | 27.0 | (1,0,-1,2) |
| 25.39 | 3.5075 | 4.9 | (0,0,0,3) |
| 27.47 | 3.2465 | 9.4 | (2,-1,-1,0) |
| 28.78 | 3.1022 | 6.3 | (2,-1,-1,1) |
| 30.03 | 2.9760 | 8.6 | (1,0,-1,3) |
| 31.83 | 2.8115 | 29.3 | (2,0,-2,0) |
| 32.41 | 2.7628 | 11.3 | (2,-1,-1,2) |
| 32.98 | 2.7162 | 5.0 | (2,0,-2,1) |
| 34.08 | 2.6306 | 21.7 | (0,0,0,4) |
| 36.23 | 2.4797 | 100.0 | (2,0,-2,2) |
| 37.75 | 2.3827 | 7.4 | (1,0,-1,4) |
| 41.15 | 2.1937 | 2.0 | (2,0,-2,3) |
| 42.54 | 2.1253 | 4.7 | (3,-1,-2,0) |
| 43.44 | 2.0833 | 3.1 | (3,-1,-2,1) |
| 44.32 | 2.0439 | 6.3 | (2,-1,-1,4) |
| 46.06 | 1.9706 | 10.5 | (3,-1,-2,2) |
| 47.32 | 1.9209 | 18.6 | (2,0,-2,4) |
| 48.57 | 1.8744 | 1.2 | (3,0,-3,0) |
| 49.39 | 1.8453 | 1.6 | (3,0,-3,1) |
Energy Properties
Formation Energy/atom
0.23869
eV/atom
Energy/atom
-1.83728
eV/atom
Energy above Hull
0.2563
eV/atom
Uncorrected Energy
-1.8373
eV/atom
Volume/atom
24.01
ų
c/a Ratio
1.6206
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0035
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 · 0.875
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
4.3297
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.988%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1670
smaller = more stable mixing
VEC
2.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.875
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-1027859
Reference Citation
The crystal structure and related material properties of BaMg14Fe were obtained from the Materials Project database (MP-ID: mp-1027859, 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_BaMg14Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.49295643
_cell_length_b 6.49295589
_cell_length_c 10.52237398
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000279
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg14Fe
_chemical_formula_sum 'Ba1 Mg14 Fe1'
_cell_volume 384.17517157
_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 0.14951500 0.82475700 0.12500000 1.0
Mg Mg2 1 0.17976372 0.83988136 0.62500000 1.0
Mg Mg3 1 0.67524300 0.35048500 0.12500000 1.0
Mg Mg4 1 0.66011864 0.32023628 0.62500000 1.0
Mg Mg5 1 0.67524300 0.82475700 0.12500000 1.0
Mg Mg6 1 0.66011864 0.83988136 0.62500000 1.0
Mg Mg7 1 0.32832938 0.17167062 0.33918121 1.0
Mg Mg8 1 0.32832938 0.17167062 0.91081879 1.0
Mg Mg9 1 0.32832938 0.65665977 0.33918121 1.0
Mg Mg10 1 0.32832938 0.65665977 0.91081879 1.0
Mg Mg11 1 0.84334023 0.17167062 0.33918121 1.0
Mg Mg12 1 0.84334023 0.17167062 0.91081879 1.0
Mg Mg13 1 0.83333300 0.66666700 0.38567952 1.0
Mg Mg14 1 0.83333300 0.66666700 0.86432048 1.0
Fe Fe15 1 0.16666700 0.33333300 0.12500000 1.0
