CsLaMg6O8
High-Entropy Materials HEAMP-ID: mp-1030982 · Space group: P4/mmm (#123)
Basic Information
Formula
CsLaMg6O8
MP-ID
mp-1030982
Elements
4
Sites
16
Density
4.1588
g/cm³
Volume
217.87
ų
Cell a
9.2568
Å
Cell b
4.8514
Å
Cell c
4.8514
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 |
|---|---|---|---|
| 9.55 | 9.2568 | 100.0 | (1,0,0) |
| 19.18 | 4.6284 | 37.8 | (2,0,0) |
| 25.97 | 3.4304 | 31.8 | (0,1,1) |
| 27.73 | 3.2167 | 57.5 | (1,1,1) |
| 28.94 | 3.0856 | 26.0 | (3,0,0) |
| 32.49 | 2.7560 | 62.0 | (2,1,1) |
| 37.06 | 2.4257 | 82.6 | (0,2,0) |
| 38.36 | 2.3465 | 16.0 | (1,2,0) |
| 38.92 | 2.3142 | 29.0 | (4,0,0) |
| 39.27 | 2.2941 | 17.0 | (3,1,1) |
| 42.06 | 2.1485 | 19.9 | (2,2,0) |
| 47.39 | 1.9185 | 13.8 | (4,1,1) |
| 47.69 | 1.9070 | 24.9 | (3,2,0) |
| 53.42 | 1.7152 | 26.4 | (0,2,2) |
| 54.40 | 1.6865 | 6.0 | (1,2,2) |
| 54.83 | 1.6744 | 39.6 | (4,2,0) |
| 56.48 | 1.6292 | 10.5 | (5,1,1) |
| 57.28 | 1.6083 | 8.0 | (2,2,2) |
| 59.96 | 1.5428 | 3.4 | (6,0,0) |
| 60.33 | 1.5341 | 6.1 | (0,3,1) |
| 61.24 | 1.5135 | 12.7 | (1,3,1) |
| 61.89 | 1.4992 | 11.1 | (3,2,2) |
| 63.93 | 1.4562 | 20.9 | (2,3,1) |
| 66.45 | 1.4071 | 7.8 | (6,1,1) |
Energy Properties
Formation Energy/atom
-2.42380
eV/atom
Energy/atom
-5.87445
eV/atom
Energy above Hull
0.5835
eV/atom
Uncorrected Energy
-5.5310
eV/atom
Volume/atom
13.62
ų
c/a Ratio
0.5241
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
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
2.7458
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.227%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1176
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.500
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-1030982
Reference Citation
The crystal structure and related material properties of CsLaMg6O8 were obtained from the Materials Project database (MP-ID: mp-1030982, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_CsLaMg6O8
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.25680950
_cell_length_b 4.85135922
_cell_length_c 4.85135922
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CsLaMg6O8
_chemical_formula_sum 'Cs1 La1 Mg6 O8'
_cell_volume 217.86536436
_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
Cs Cs0 1 0.00000000 0.50000000 0.50000000 1.0
La La1 1 0.00000000 0.00000000 -0.00000000 1.0
Mg Mg2 1 0.50000000 0.00000000 -0.00000000 1.0
Mg Mg3 1 0.50000000 0.50000000 0.50000000 1.0
Mg Mg4 1 0.28264320 -0.00000000 0.50000000 1.0
Mg Mg5 1 0.71735680 0.00000000 0.50000000 1.0
Mg Mg6 1 0.28264320 0.50000000 0.00000000 1.0
Mg Mg7 1 0.71735680 0.50000000 -0.00000000 1.0
O O8 1 0.27315127 0.00000000 0.00000000 1.0
O O9 1 0.72684873 -0.00000000 -0.00000000 1.0
O O10 1 0.29233288 0.50000000 0.50000000 1.0
O O11 1 0.70766712 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
