Basic Information
Formula
LaCoSi
MP-ID
mp-1018740
Elements
3
Sites
6
Density
6.2283
g/cm³
Volume
120.47
ų
Cell a
4.0611
Å
Cell b
4.0611
Å
Cell c
7.3043
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/nmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 12.12 | 7.3043 | 16.2 | (0,0,1) |
| 24.37 | 3.6521 | 7.0 | (0,0,2) |
| 25.09 | 3.5494 | 100.0 | (1,0,1) |
| 31.15 | 2.8717 | 28.2 | (1,1,0) |
| 32.98 | 2.7156 | 59.0 | (1,0,2) |
| 33.53 | 2.6725 | 37.2 | (1,1,1) |
| 36.92 | 2.4348 | 19.4 | (0,0,3) |
| 39.94 | 2.2574 | 84.9 | (1,1,2) |
| 43.33 | 2.0882 | 12.5 | (1,0,3) |
| 44.63 | 2.0306 | 50.1 | (2,0,0) |
| 46.41 | 1.9564 | 1.7 | (2,0,1) |
| 49.05 | 1.8571 | 1.3 | (1,1,3) |
| 49.94 | 1.8261 | 1.5 | (0,0,4) |
| 51.49 | 1.7747 | 3.9 | (2,0,2) |
| 51.88 | 1.7625 | 28.2 | (2,1,1) |
| 55.15 | 1.6655 | 24.4 | (1,0,4) |
| 56.60 | 1.6262 | 24.7 | (2,1,2) |
| 59.26 | 1.5594 | 18.9 | (2,0,3) |
| 60.04 | 1.5409 | 2.3 | (1,1,4) |
| 63.95 | 1.4558 | 7.8 | (2,1,3) |
| 64.95 | 1.4358 | 15.9 | (2,2,0) |
| 69.19 | 1.3578 | 2.1 | (2,0,4) |
| 70.47 | 1.3363 | 1.7 | (2,2,2) |
| 70.79 | 1.3310 | 5.5 | (3,0,1) |
Energy Properties
Formation Energy/atom
-0.65590
eV/atom
Energy/atom
-17.90683
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9068
eV/atom
Volume/atom
20.08
ų
c/a Ratio
1.7986
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7205
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.005980
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
0.3494
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.053%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3725
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.505
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018740
Reference Citation
The crystal structure and related material properties of LaCoSi were obtained from the Materials Project database (MP-ID: mp-1018740, 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_LaCoSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.06113066
_cell_length_b 4.06113066
_cell_length_c 7.30427839
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaCoSi
_chemical_formula_sum 'La2 Co2 Si2'
_cell_volume 120.46787289
_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
La La0 1 0.75000000 0.75000000 0.30481981 1.0
La La1 1 0.25000000 0.25000000 0.69518019 1.0
Co Co2 1 0.75000000 0.25000000 -0.00000000 1.0
Co Co3 1 0.25000000 0.75000000 -0.00000000 1.0
Si Si4 1 0.75000000 0.75000000 0.84599804 1.0
Si Si5 1 0.25000000 0.25000000 0.15400196 1.0
