CsBaMg6
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-1017215 · Space group: Amm2 (#38)
Basic Information
Formula
CsBaMg6
MP-ID
mp-1017215
Elements
3
Sites
16
Density
2.6108
g/cm³
Volume
529.25
ų
Cell a
5.4572
Å
Cell b
7.6731
Å
Cell c
12.6393
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
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 |
|---|---|---|---|
| 13.50 | 6.5590 | 71.7 | (0,1,1) |
| 14.01 | 6.3197 | 8.8 | (0,0,2) |
| 21.18 | 4.1950 | 41.5 | (1,1,1) |
| 21.51 | 4.1303 | 37.2 | (1,0,2) |
| 23.18 | 3.8365 | 20.9 | (0,2,0) |
| 27.19 | 3.2795 | 16.6 | (0,2,2) |
| 28.24 | 3.1598 | 18.2 | (0,0,4) |
| 29.20 | 3.0585 | 40.6 | (1,1,3) |
| 31.84 | 2.8110 | 100.0 | (1,2,2) |
| 32.75 | 2.7345 | 35.4 | (1,0,4) |
| 32.82 | 2.7286 | 30.0 | (2,0,0) |
| 35.64 | 2.5193 | 14.1 | (2,1,1) |
| 35.82 | 2.5069 | 12.1 | (0,3,1) |
| 35.85 | 2.5051 | 1.8 | (2,0,2) |
| 36.85 | 2.4391 | 5.9 | (0,2,4) |
| 37.46 | 2.4009 | 11.7 | (0,1,5) |
| 39.56 | 2.2780 | 1.4 | (1,3,1) |
| 40.51 | 2.2268 | 10.0 | (1,2,4) |
| 40.57 | 2.2236 | 9.5 | (2,2,0) |
| 41.29 | 2.1864 | 2.5 | (0,3,3) |
| 42.93 | 2.1066 | 3.1 | (0,0,6) |
| 43.13 | 2.0975 | 9.3 | (2,2,2) |
| 43.84 | 2.0652 | 10.7 | (2,0,4) |
| 44.65 | 2.0295 | 11.7 | (1,3,3) |
Energy Properties
Formation Energy/atom
0.27022
eV/atom
Energy/atom
-1.30600
eV/atom
Energy above Hull
0.3028
eV/atom
Uncorrected Energy
-1.3060
eV/atom
Volume/atom
33.08
ų
c/a Ratio
2.3161
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0079
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
Alkali-AlkEarth
Solute Fraction
0.250
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.732%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2050
smaller = more stable mixing
VEC
1.875
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6696
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.549
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017215
Reference Citation
The crystal structure and related material properties of CsBaMg6 were obtained from the Materials Project database (MP-ID: mp-1017215, 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_CsBaMg6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.45715000
_cell_length_b 7.67308300
_cell_length_c 12.63933500
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsBaMg6
_chemical_formula_sum 'Cs2 Ba2 Mg12'
_cell_volume 529.24895860
_cell_formula_units_Z 2
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
Cs Cs0 1 0.00000000 0.50000000 0.34405000 1.0
Cs Cs1 1 0.00000000 0.00000000 0.84405000 1.0
Ba Ba2 1 0.50000000 0.50000000 0.15838900 1.0
Ba Ba3 1 0.50000000 0.00000000 0.65838900 1.0
Mg Mg4 1 0.00000000 0.78319600 0.08694500 1.0
Mg Mg5 1 0.00000000 0.21680400 0.08694500 1.0
Mg Mg6 1 0.00000000 0.50000000 0.83172500 1.0
Mg Mg7 1 0.50000000 0.70158400 0.91264900 1.0
Mg Mg8 1 0.50000000 0.29841600 0.91264900 1.0
Mg Mg9 1 0.50000000 0.50000000 0.66664800 1.0
Mg Mg10 1 0.00000000 0.28319600 0.58694500 1.0
Mg Mg11 1 0.00000000 0.71680400 0.58694500 1.0
Mg Mg12 1 0.00000000 0.00000000 0.33172500 1.0
Mg Mg13 1 0.50000000 0.20158400 0.41264900 1.0
Mg Mg14 1 0.50000000 0.79841600 0.41264900 1.0
Mg Mg15 1 0.50000000 0.00000000 0.16664800 1.0
