Basic Information
Formula
LaGa2Co3
MP-ID
mp-1105630
Elements
3
Sites
18
Density
8.0408
g/cm³
Volume
281.98
ų
Cell a
3.8588
Å
Cell b
9.1780
Å
Cell c
9.1899
Å
α Angle
119.96
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 22.36 | 3.9759 | 1.2 | (0,2,0) |
| 25.65 | 3.4725 | 13.0 | (1,0,1) |
| 25.66 | 3.4716 | 25.4 | (1,1,0) |
| 30.25 | 2.9550 | 4.1 | (1,1,1) |
| 30.26 | 2.9534 | 1.8 | (1,2,-1) |
| 32.31 | 2.7708 | 19.2 | (1,0,2) |
| 32.33 | 2.7691 | 39.2 | (1,2,0) |
| 33.77 | 2.6540 | 31.3 | (0,0,3) |
| 33.82 | 2.6506 | 62.1 | (0,3,0) |
| 37.92 | 2.3728 | 30.9 | (1,1,2) |
| 37.93 | 2.3720 | 30.3 | (1,2,1) |
| 37.96 | 2.3706 | 31.0 | (1,3,-1) |
| 39.21 | 2.2975 | 26.2 | (0,2,2) |
| 39.21 | 2.2975 | 26.2 | (0,2,-4) |
| 39.27 | 2.2945 | 26.8 | (0,4,-2) |
| 41.29 | 2.1867 | 50.2 | (1,0,3) |
| 41.32 | 2.1848 | 100.0 | (1,3,0) |
| 45.64 | 1.9880 | 1.8 | (0,4,0) |
| 45.97 | 1.9741 | 45.0 | (1,2,2) |
| 46.02 | 1.9722 | 21.5 | (1,4,-2) |
| 47.10 | 1.9294 | 59.0 | (2,0,0) |
| 47.44 | 1.9165 | 2.5 | (1,1,3) |
| 47.47 | 1.9153 | 2.6 | (1,3,1) |
| 47.50 | 1.9143 | 2.5 | (1,4,-1) |
Energy Properties
Formation Energy/atom
-0.32814
eV/atom
Energy/atom
-5.72688
eV/atom
Energy above Hull
0.0237
eV/atom
Uncorrected Energy
-5.7269
eV/atom
Volume/atom
15.67
ų
c/a Ratio
2.3816
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3222
μB
Mag. Ordering
FM
Mag. Sites
9
Magnetization/Volume
0.008240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Co · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7413
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2820
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-13.428
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1105630
Reference Citation
The crystal structure and related material properties of LaGa2Co3 were obtained from the Materials Project database (MP-ID: mp-1105630, 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_LaGa2Co3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.85878200
_cell_length_b 9.17796100
_cell_length_c 9.18988470
_cell_angle_alpha 119.95708534
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGa2Co3
_chemical_formula_sum 'La3 Ga6 Co9'
_cell_volume 281.98420908
_cell_formula_units_Z 3
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 0.00000000 0.00000000 0.00000000 1.0
La La1 1 0.50000000 0.33303700 0.66607400 1.0
La La2 1 0.50000000 0.66696300 0.33392600 1.0
Ga Ga3 1 0.50000000 0.68666800 0.00000000 1.0
Ga Ga4 1 0.50000000 0.00052800 0.68545100 1.0
Ga Ga5 1 0.50000000 0.31507700 0.31454900 1.0
Ga Ga6 1 0.50000000 0.31333200 0.00000000 1.0
Ga Ga7 1 0.50000000 0.99947200 0.31454900 1.0
Ga Ga8 1 0.50000000 0.68492300 0.68545100 1.0
Co Co9 1 0.00000000 0.50000000 0.00000000 1.0
Co Co10 1 0.00000000 0.00000000 0.50000000 1.0
Co Co11 1 0.00000000 0.50000000 0.50000000 1.0
Co Co12 1 0.00000000 0.18138900 0.36277800 1.0
Co Co13 1 0.00000000 0.63670100 0.81858300 1.0
Co Co14 1 0.00000000 0.18188100 0.81858300 1.0
Co Co15 1 0.00000000 0.81861100 0.63722200 1.0
Co Co16 1 0.00000000 0.81811900 0.18141700 1.0
Co Co17 1 0.00000000 0.36329900 0.18141700 1.0
