Basic Information
Formula
BaMg6Fe
MP-ID
mp-1022387
Elements
3
Sites
8
Density
2.6224
g/cm³
Volume
214.66
ų
Cell a
7.7517
Å
Cell b
7.7517
Å
Cell c
4.9410
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
133.70
°
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 |
|---|---|---|---|
| 12.42 | 7.1274 | 50.3 | (1,-1,0) |
| 15.81 | 5.6047 | 40.3 | (1,0,0) |
| 17.95 | 4.9410 | 39.7 | (0,0,1) |
| 21.89 | 4.0607 | 28.0 | (1,-1,1) |
| 23.74 | 3.7475 | 40.8 | (2,-1,0) |
| 24.01 | 3.7064 | 42.1 | (1,0,1) |
| 24.99 | 3.5637 | 3.9 | (2,-2,0) |
| 29.30 | 3.0478 | 12.4 | (1,1,0) |
| 29.93 | 2.9859 | 100.0 | (2,-1,1) |
| 30.94 | 2.8903 | 43.1 | (2,-2,1) |
| 31.94 | 2.8023 | 39.5 | (2,0,0) |
| 34.58 | 2.5940 | 15.6 | (1,1,1) |
| 34.74 | 2.5825 | 43.5 | (3,-2,0) |
| 36.37 | 2.4705 | 41.9 | (0,0,2) |
| 36.87 | 2.4376 | 82.7 | (2,0,1) |
| 37.87 | 2.3758 | 7.7 | (3,-3,0) |
| 38.57 | 2.3343 | 6.5 | (1,-1,2) |
| 38.88 | 2.3162 | 2.3 | (3,-1,0) |
| 39.37 | 2.2887 | 24.5 | (3,-2,1) |
| 39.88 | 2.2606 | 8.1 | (1,0,2) |
| 43.89 | 2.0626 | 15.6 | (2,-1,2) |
| 44.63 | 2.0303 | 1.7 | (2,-2,2) |
| 45.07 | 2.0115 | 3.7 | (2,1,0) |
| 47.05 | 1.9315 | 8.0 | (4,-3,0) |
Energy Properties
Formation Energy/atom
0.27209
eV/atom
Energy/atom
-2.24939
eV/atom
Energy above Hull
0.3047
eV/atom
Uncorrected Energy
-2.2494
eV/atom
Volume/atom
26.83
ų
c/a Ratio
0.6374
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.4817
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.011560
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
4.2552
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.965%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2360
smaller = more stable mixing
VEC
2.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.500
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-1022387
Reference Citation
The crystal structure and related material properties of BaMg6Fe were obtained from the Materials Project database (MP-ID: mp-1022387, 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_BaMg6Fe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.75167201
_cell_length_b 7.75167201
_cell_length_c 4.94101300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 133.69526870
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6Fe
_chemical_formula_sum 'Ba1 Mg6 Fe1'
_cell_volume 214.66419077
_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 0.29357800 0.70642200 0.50000000 1.0
Mg Mg1 1 0.32016100 0.20424900 0.50000000 1.0
Mg Mg2 1 0.79575100 0.67983900 0.50000000 1.0
Mg Mg3 1 0.16379900 0.31272000 0.00000000 1.0
Mg Mg4 1 0.68728000 0.83620100 0.00000000 1.0
Mg Mg5 1 0.71701900 0.28298100 0.00000000 1.0
Mg Mg6 1 0.11876900 0.88123100 0.00000000 1.0
Fe Fe7 1 0.90364100 0.09635900 0.50000000 1.0
