Navigation

HEAS Data Platform · Materials Science Database

LaTc2C3

Alexandria ALEX

Alex-ID: agm005689857 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
LaTc2C3
Alex-ID
agm005689857
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
195.50
ų
Cell a
5.3758
Å
Cell b
7.9866
Å
Cell c
6.0564
Å
α angle
131.25
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTc2C3
La
2.00 · 16.7%
Tc
4.00 · 33.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5245
eV/atom
Formation energy
0.4001
eV/atom
Corrected total energy
-101.8609
eV
Raw total energy
-101.8609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3691
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_78_spg63

Decomposition

La(TcC)2 C

Computed at

2023-08-07 09:17:39.875041

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689857).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005689857
data_agm005689857
_cell_length_a     5.37583
_cell_length_b     7.98662
_cell_length_c     6.05636
_cell_angle_alpha  131.25090
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       195.49691
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  La1 La 0.75000 0.32391 0.64781 1.00000
  La2 La 0.25000 0.67609 0.35219 1.00000
  Tc1 Tc 0.50000 0.17239 1.00000 1.00000
  Tc2 Tc 0.50000 0.82761 0.00000 1.00000
  Tc3 Tc 0.00000 0.82761 0.00000 1.00000
  Tc4 Tc 0.00000 0.17239 1.00000 1.00000
  C1 C 0.25000 0.59687 0.80772 1.00000
  C2 C 0.75000 0.40313 0.19228 1.00000
  C3 C 0.75000 0.78915 0.19228 1.00000
  C4 C 0.25000 0.21085 0.80772 1.00000
  C5 C 0.25000 0.08335 0.16670 1.00000
  C6 C 0.75000 0.91665 0.83330 1.00000
Get direct link