BaMg6TiO8
High-Entropy Materials HEAMP-ID: mp-1031392 · Space group: P4/mmm (#123)
Basic Information
Formula
BaMg6TiO8
MP-ID
mp-1031392
Elements
4
Sites
16
Density
3.8755
g/cm³
Volume
196.68
ų
Cell a
8.8965
Å
Cell b
4.7018
Å
Cell c
4.7018
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.94 | 8.8965 | 23.6 | (1,0,0) |
| 18.87 | 4.7018 | 45.9 | (0,1,0) |
| 19.96 | 4.4483 | 21.5 | (2,0,0) |
| 21.37 | 4.1570 | 24.0 | (1,1,0) |
| 26.82 | 3.3247 | 19.7 | (0,1,1) |
| 27.61 | 3.2313 | 38.1 | (2,1,0) |
| 28.66 | 3.1143 | 14.4 | (1,1,1) |
| 30.14 | 2.9655 | 7.5 | (3,0,0) |
| 33.65 | 2.6631 | 53.4 | (2,1,1) |
| 35.80 | 2.5083 | 11.5 | (3,1,0) |
| 38.29 | 2.3509 | 100.0 | (0,2,0) |
| 39.65 | 2.2729 | 4.1 | (1,2,0) |
| 40.56 | 2.2241 | 39.2 | (4,0,0) |
| 40.77 | 2.2131 | 4.9 | (3,1,1) |
| 43.02 | 2.1027 | 10.7 | (0,2,1) |
| 43.54 | 2.0785 | 10.9 | (2,2,0) |
| 44.26 | 2.0464 | 7.8 | (1,2,1) |
| 45.09 | 2.0105 | 8.0 | (4,1,0) |
| 47.85 | 1.9010 | 16.1 | (2,2,1) |
| 49.29 | 1.8486 | 6.7 | (4,1,1) |
| 49.48 | 1.8423 | 7.3 | (3,2,0) |
| 53.42 | 1.7153 | 7.2 | (3,2,1) |
| 55.19 | 1.6641 | 1.4 | (5,1,0) |
| 55.26 | 1.6624 | 30.7 | (0,2,2) |
Energy Properties
Formation Energy/atom
-2.53677
eV/atom
Energy/atom
-6.23558
eV/atom
Energy above Hull
0.4893
eV/atom
Uncorrected Energy
-5.8921
eV/atom
Volume/atom
12.29
ų
c/a Ratio
0.5285
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.5538
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.007900
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
0.000
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
0.2075
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
48.268%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.0834
smaller = more stable mixing
VEC
3.125
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.688
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7653
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1031392
Reference Citation
The crystal structure and related material properties of BaMg6TiO8 were obtained from the Materials Project database (MP-ID: mp-1031392, 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_BaMg6TiO8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.89651356
_cell_length_b 4.70184477
_cell_length_c 4.70184477
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaMg6TiO8
_chemical_formula_sum 'Ba1 Mg6 Ti1 O8'
_cell_volume 196.67828782
_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 0.50000000 0.00000000 -0.00000000 1.0
Mg Mg1 1 -0.00000000 0.50000000 0.50000000 1.0
Mg Mg2 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg3 1 0.23713809 0.00000000 0.50000000 1.0
Mg Mg4 1 0.76286191 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.23713809 0.50000000 0.00000000 1.0
Mg Mg6 1 0.76286191 0.50000000 -0.00000000 1.0
Ti Ti7 1 -0.00000000 0.00000000 -0.00000000 1.0
O O8 1 0.21841896 0.00000000 -0.00000000 1.0
O O9 1 0.78158104 -0.00000000 0.00000000 1.0
O O10 1 0.24742870 0.50000000 0.50000000 1.0
O O11 1 0.75257130 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
