KMg6BO7
High-Entropy Materials HEAMP-ID: mp-1031273 · Space group: P4mm (#99)
Basic Information
Formula
KMg6BO7
MP-ID
mp-1031273
Elements
4
Sites
15
Density
2.9379
g/cm³
Volume
173.94
ų
Cell a
8.6281
Å
Cell b
4.4899
Å
Cell c
4.4899
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.25 | 8.6281 | 7.6 | (1,0,0) |
| 19.77 | 4.4899 | 16.5 | (0,1,0) |
| 20.59 | 4.3140 | 2.0 | (2,0,0) |
| 22.32 | 3.9829 | 7.4 | (1,1,0) |
| 28.70 | 3.1108 | 2.6 | (2,1,0) |
| 29.99 | 2.9795 | 1.5 | (1,1,1) |
| 35.09 | 2.5570 | 25.1 | (2,1,1) |
| 37.12 | 2.4218 | 10.1 | (3,1,0) |
| 40.17 | 2.2450 | 100.0 | (0,2,0) |
| 41.88 | 2.1570 | 36.2 | (4,0,0) |
| 45.16 | 2.0080 | 3.2 | (0,2,1) |
| 46.43 | 1.9557 | 1.9 | (1,2,1) |
| 46.72 | 1.9443 | 4.0 | (4,1,0) |
| 50.11 | 1.8204 | 1.0 | (2,2,1) |
| 51.20 | 1.7842 | 1.3 | (4,1,1) |
| 55.84 | 1.6464 | 4.9 | (3,2,1) |
| 58.11 | 1.5874 | 28.6 | (0,2,2) |
| 59.42 | 1.5554 | 44.2 | (4,2,0) |
| 61.12 | 1.5161 | 2.0 | (5,1,1) |
| 63.27 | 1.4697 | 2.7 | (4,2,1) |
| 69.73 | 1.3487 | 9.2 | (2,3,1) |
| 71.00 | 1.3276 | 1.0 | (3,3,0) |
| 72.11 | 1.3099 | 5.2 | (6,1,1) |
| 74.17 | 1.2785 | 20.6 | (4,2,2) |
Energy Properties
Formation Energy/atom
-2.00964
eV/atom
Energy/atom
-5.49160
eV/atom
Energy above Hull
0.7762
eV/atom
Uncorrected Energy
-5.1710
eV/atom
Volume/atom
11.60
ų
c/a Ratio
0.5204
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.2222
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001280
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.467
Element Family
Metalloid-Nonmetal
Solute Fraction
0.533
Interstitial Fraction
0.067
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0833
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0062
J/mol·K
Ω Parameter
1.6948
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.557%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0718
smaller = more stable mixing
VEC
2.933
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.049
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7814
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031273
Reference Citation
The crystal structure and related material properties of KMg6BO7 were obtained from the Materials Project database (MP-ID: mp-1031273, 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_KMg6BO7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62808826
_cell_length_b 4.48992628
_cell_length_c 4.48992628
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMg6BO7
_chemical_formula_sum 'K1 Mg6 B1 O7'
_cell_volume 173.93741033
_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
K K0 1 0.00114263 0.00000000 -0.00000000 1.0
Mg Mg1 1 0.50147567 0.00000000 -0.00000000 1.0
Mg Mg2 1 0.49223426 0.50000000 0.50000000 1.0
Mg Mg3 1 0.23218604 0.00000000 0.50000000 1.0
Mg Mg4 1 0.75880299 0.00000000 0.50000000 1.0
Mg Mg5 1 0.23218604 0.50000000 -0.00000000 1.0
Mg Mg6 1 0.75880299 0.50000000 0.00000000 1.0
B B7 1 0.96451288 0.50000000 0.50000000 1.0
O O8 1 0.27599969 0.00000000 -0.00000000 1.0
O O9 1 0.72594328 0.00000000 -0.00000000 1.0
O O10 1 0.80270017 0.50000000 0.50000000 1.0
O O11 1 0.99586954 0.00000000 0.50000000 1.0
O O12 1 0.50613715 0.00000000 0.50000000 1.0
O O13 1 0.99586954 0.50000000 0.00000000 1.0
O O14 1 0.50613715 0.50000000 -0.00000000 1.0
