LaC
传统材料 TRAMP-ID: mp-1001925 · Space group: P-6m2 (#187)
Basic Information
Formula
LaC
MP-ID
mp-1001925
Elements
2
Sites
2
Density
6.3591
g/cm³
Volume
39.41
ų
Cell a
3.7367
Å
Cell b
3.7367
Å
Cell c
3.2590
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 27.37 | 3.2590 | 30.8 | (0,0,0,1) |
| 27.56 | 3.2361 | 100.0 | (1,0,-1,0) |
| 39.23 | 2.2963 | 91.1 | (1,0,-1,1) |
| 48.74 | 1.8683 | 25.7 | (2,-1,-1,0) |
| 56.47 | 1.6295 | 5.5 | (0,0,0,2) |
| 56.80 | 1.6209 | 25.2 | (2,-1,-1,1) |
| 56.91 | 1.6180 | 8.9 | (2,0,-2,0) |
| 56.91 | 1.6180 | 4.5 | (2,-2,0,0) |
| 63.97 | 1.4554 | 18.8 | (1,0,-1,2) |
| 64.27 | 1.4493 | 20.8 | (2,0,-2,1) |
| 77.77 | 1.2281 | 12.6 | (2,-1,-1,2) |
| 78.14 | 1.2231 | 10.6 | (3,-1,-2,0) |
| 84.36 | 1.1482 | 8.8 | (2,0,-2,2) |
| 84.63 | 1.1451 | 19.5 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
0.42368
eV/atom
Energy/atom
-19.42233
eV/atom
Energy above Hull
0.7054
eV/atom
Uncorrected Energy
-6.5150
eV/atom
Volume/atom
19.70
ų
c/a Ratio
0.8722
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.7358
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.018670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
La · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
La · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1001925
Reference Citation
The crystal structure and related material properties of LaC were obtained from the Materials Project database (MP-ID: mp-1001925, 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_LaC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.73667794
_cell_length_b 3.73667794
_cell_length_c 3.25903400
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999887
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaC
_chemical_formula_sum 'La1 C1'
_cell_volume 39.40858698
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
C C1 1 0.66666700 0.33333300 0.50000000 1.0
