Ca2La(AlSi)2
High-Entropy Materials HEAMP-ID: mp-3249625 · Space group: Immm (#71)
Basic Information
Formula
Ca2La(AlSi)2
MP-ID
mp-3249625
Elements
4
Sites
7
Density
3.1488
g/cm³
Volume
173.60
ų
Cell a
4.1366
Å
Cell b
4.5653
Å
Cell c
9.6950
Å
α Angle
103.62
°
β Angle
102.32
°
γ Angle
90.00
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 9.62 | 9.1927 | 56.7 | (0,0,1) |
| 19.31 | 4.5963 | 6.4 | (0,0,2) |
| 20.04 | 4.4307 | 15.8 | (0,1,0) |
| 22.03 | 4.0357 | 7.7 | (1,0,-1) |
| 22.03 | 4.0357 | 7.7 | (1,0,0) |
| 24.31 | 3.6611 | 13.7 | (0,1,1) |
| 25.99 | 3.4286 | 28.5 | (1,0,-2) |
| 29.13 | 3.0654 | 2.1 | (1,-1,0) |
| 29.14 | 3.0642 | 17.1 | (0,0,3) |
| 30.75 | 2.9080 | 100.0 | (1,-1,1) |
| 31.23 | 2.8637 | 53.4 | (0,1,2) |
| 32.58 | 2.7482 | 4.2 | (1,0,-3) |
| 35.19 | 2.5503 | 38.1 | (1,-1,2) |
| 39.48 | 2.2826 | 23.1 | (0,2,-1) |
| 39.59 | 2.2766 | 4.6 | (0,1,3) |
| 40.69 | 2.2173 | 14.7 | (1,0,-4) |
| 40.69 | 2.2173 | 14.7 | (1,0,3) |
| 40.73 | 2.2154 | 3.9 | (0,2,0) |
| 43.77 | 2.0683 | 17.0 | (2,0,-1) |
| 44.92 | 2.0179 | 3.0 | (2,0,-2) |
| 45.66 | 1.9869 | 3.5 | (1,-2,0) |
| 45.66 | 1.9869 | 1.2 | (1,2,-1) |
| 47.87 | 1.9001 | 2.6 | (1,-2,-1) |
| 47.87 | 1.9001 | 7.9 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.61233
eV/atom
Energy/atom
-11.30277
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3028
eV/atom
Volume/atom
24.80
ų
c/a Ratio
2.3437
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
Ca · 0.286
Element Family
Alkali-AlkEarth
Solute Fraction
0.714
Interstitial Fraction
0.286
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3518
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2387
J/mol·K
Ω Parameter
0.3569
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.632%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3748
smaller = more stable mixing
VEC
3.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-38.978
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9751
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249625
Reference Citation
The crystal structure and related material properties of Ca2La(AlSi)2 were obtained from the Materials Project database (MP-ID: mp-3249625, 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_Ca2La(AlSi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.13659542
_cell_length_b 4.56528733
_cell_length_c 9.69501572
_cell_angle_alpha 103.61785541
_cell_angle_beta 102.31794443
_cell_angle_gamma 90.00000214
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2La(AlSi)2
_chemical_formula_sum 'Ca2 La1 Al2 Si2'
_cell_volume 173.60106502
_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
Ca Ca0 1 0.18663089 0.18662989 0.37326078 1.0
Ca Ca1 1 0.81337011 0.81336911 0.62673922 1.0
La La2 1 0.50000100 0.00000000 0.00000000 1.0
Al Al3 1 0.06907564 0.56907464 0.13815128 1.0
Al Al4 1 0.93092536 0.43092436 0.86184872 1.0
Si Si5 1 0.64294451 0.64294251 0.28588802 1.0
Si Si6 1 0.35705649 0.35705649 0.71411198 1.0
