Mg6FeBO8
High-Entropy Materials HEAMP-ID: mp-1032172 · Space group: P4/mmm (#123)
Basic Information
Formula
Mg6FeBO8
MP-ID
mp-1032172
Elements
4
Sites
16
Density
3.6996
g/cm³
Volume
152.82
ų
Cell a
8.5731
Å
Cell b
4.2221
Å
Cell c
4.2221
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 23)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.32 | 8.5731 | 4.9 | (1,0,0) |
| 21.04 | 4.2221 | 13.9 | (0,1,0) |
| 23.49 | 3.7877 | 19.7 | (1,1,0) |
| 29.70 | 3.0080 | 12.0 | (2,1,0) |
| 36.68 | 2.4498 | 21.1 | (2,1,1) |
| 38.02 | 2.3666 | 7.6 | (3,1,0) |
| 42.16 | 2.1433 | 52.4 | (4,0,0) |
| 42.84 | 2.1110 | 100.0 | (0,2,0) |
| 47.58 | 1.9111 | 3.2 | (4,1,0) |
| 48.19 | 1.8882 | 3.1 | (0,2,1) |
| 49.43 | 1.8440 | 5.3 | (1,2,1) |
| 52.99 | 1.7280 | 4.5 | (2,2,1) |
| 58.06 | 1.5886 | 1.2 | (5,1,0) |
| 58.60 | 1.5754 | 3.9 | (3,2,1) |
| 61.67 | 1.5040 | 57.0 | (4,2,0) |
| 62.19 | 1.4927 | 27.8 | (0,2,2) |
| 65.93 | 1.4168 | 2.2 | (4,2,1) |
| 73.48 | 1.2888 | 4.3 | (6,1,1) |
| 74.42 | 1.2747 | 8.3 | (2,3,1) |
| 74.79 | 1.2694 | 1.1 | (5,2,1) |
| 78.01 | 1.2249 | 25.5 | (4,2,2) |
| 83.28 | 1.1602 | 1.0 | (1,3,2) |
| 85.16 | 1.1394 | 1.0 | (6,2,1) |
Energy Properties
Formation Energy/atom
-2.32711
eV/atom
Energy/atom
-6.35935
eV/atom
Energy above Hull
0.5156
eV/atom
Uncorrected Energy
-5.8749
eV/atom
Volume/atom
9.55
ų
c/a Ratio
0.4925
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
4.1072
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.026880
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.063
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0610
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8208
J/mol·K
Ω Parameter
1.9073
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.176%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0059
smaller = more stable mixing
VEC
3.438
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.930
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1032172
Reference Citation
The crystal structure and related material properties of Mg6FeBO8 were obtained from the Materials Project database (MP-ID: mp-1032172, 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_Mg6FeBO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.57307630
_cell_length_b 4.22207221
_cell_length_c 4.22207221
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg6FeBO8
_chemical_formula_sum 'Mg6 Fe1 B1 O8'
_cell_volume 152.82274720
_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
Mg Mg0 1 0.50000000 -0.00000000 0.00000000 1.0
Mg Mg1 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.24701347 0.00000000 0.50000000 1.0
Mg Mg3 1 0.75298653 -0.00000000 0.50000000 1.0
Mg Mg4 1 0.24701347 0.50000000 0.00000000 1.0
Mg Mg5 1 0.75298653 0.50000000 -0.00000000 1.0
Fe Fe6 1 -0.00000000 -0.00000000 0.00000000 1.0
B B7 1 -0.00000000 0.50000000 0.50000000 1.0
O O8 1 0.25463752 0.00000000 -0.00000000 1.0
O O9 1 0.74536248 -0.00000000 0.00000000 1.0
O O10 1 0.24556487 0.50000000 0.50000000 1.0
O O11 1 0.75443513 0.50000000 0.50000000 1.0
O O12 1 -0.00000000 -0.00000000 0.50000000 1.0
O O13 1 0.50000000 -0.00000000 0.50000000 1.0
O O14 1 -0.00000000 0.50000000 0.00000000 1.0
O O15 1 0.50000000 0.50000000 0.00000000 1.0
