LiCa3
Traditional Materials TRAMP-ID: mp-1185350 · Space group: P6_3/mmc (#194)
Basic Information
Formula
LiCa3
MP-ID
mp-1185350
Elements
2
Sites
8
Density
1.3644
g/cm³
Volume
309.55
ų
Cell a
7.5849
Å
Cell b
7.5849
Å
Cell c
6.2129
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 13.48 | 6.5688 | 24.1 | (1,0,-1,0) |
| 19.67 | 4.5137 | 82.9 | (1,0,-1,1) |
| 23.46 | 3.7925 | 21.8 | (1,1,-2,0) |
| 23.46 | 3.7925 | 10.9 | (2,-1,-1,0) |
| 27.15 | 3.2844 | 23.5 | (0,2,-2,0) |
| 27.15 | 3.2844 | 23.5 | (2,-2,0,0) |
| 27.15 | 3.2844 | 23.5 | (2,0,-2,0) |
| 28.74 | 3.1064 | 80.9 | (0,0,0,2) |
| 30.79 | 2.9036 | 100.0 | (0,2,-2,1) |
| 30.79 | 2.9036 | 100.0 | (2,-2,0,1) |
| 30.79 | 2.9036 | 100.0 | (2,0,-2,1) |
| 31.87 | 2.8082 | 1.9 | (0,1,-1,2) |
| 31.87 | 2.8082 | 3.7 | (1,0,-1,2) |
| 36.18 | 2.4828 | 3.8 | (2,-3,1,0) |
| 36.18 | 2.4828 | 1.3 | (2,1,-3,0) |
| 36.18 | 2.4828 | 2.5 | (3,-1,-2,0) |
| 37.42 | 2.4032 | 12.0 | (1,1,-2,2) |
| 37.42 | 2.4032 | 6.0 | (2,-1,-1,2) |
| 39.07 | 2.3055 | 10.0 | (2,-3,1,1) |
| 39.07 | 2.3055 | 10.0 | (3,-1,-2,1) |
| 39.95 | 2.2569 | 15.5 | (0,2,-2,2) |
| 39.95 | 2.2569 | 31.0 | (2,0,-2,2) |
| 41.23 | 2.1896 | 2.2 | (0,3,-3,0) |
| 41.23 | 2.1896 | 4.5 | (3,0,-3,0) |
Energy Properties
Formation Energy/atom
0.06786
eV/atom
Energy/atom
-5.80753
eV/atom
Energy above Hull
0.0751
eV/atom
Uncorrected Energy
-5.8075
eV/atom
Volume/atom
38.69
ų
c/a Ratio
0.8191
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0103
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.671
Family
Binary Alloy
Matrix Element
Ca · 0.750
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1185350
Reference Citation
The crystal structure and related material properties of LiCa3 were obtained from the Materials Project database (MP-ID: mp-1185350, 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_LiCa3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.58493686
_cell_length_b 7.58494029
_cell_length_c 6.21285476
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999115
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCa3
_chemical_formula_sum 'Li2 Ca6'
_cell_volume 309.54657834
_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
Li Li0 1 0.33333300 0.66666700 0.75000000 1.0
Li Li1 1 0.66666700 0.33333300 0.25000000 1.0
Ca Ca2 1 0.16907034 0.33813968 0.25000000 1.0
Ca Ca3 1 0.66186032 0.83092966 0.25000000 1.0
Ca Ca4 1 0.16907034 0.83092966 0.25000000 1.0
Ca Ca5 1 0.83092966 0.66186032 0.75000000 1.0
Ca Ca6 1 0.33813968 0.16907034 0.75000000 1.0
Ca Ca7 1 0.83092966 0.16907034 0.75000000 1.0
