Navigation

HEAS Data Platform · Materials Science Database

La2Tb(TcC2)2

Alexandria ALEX

Alex-ID: agm004560587 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb(TcC2)2
Alex-ID
agm004560587
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
146.60
ų
Cell a
3.5495
Å
Cell b
7.2415
Å
Cell c
6.1669
Å
α angle
106.91
°
β angle
90.00
°
γ angle
104.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb(TcC2)2
La
2.00 · 22.2%
Tb
1.00 · 11.1%
Tc
2.00 · 22.2%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.0605
eV/atom
Corrected total energy
-72.6596
eV
Raw total energy
-72.6596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

La2TcC2 La2Tc2C3 LaC2 Tb2Tc2C3

Computed at

2022-06-19 11:29:14.763817

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: agm004560587).

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 agm004560587
data_agm004560587
_cell_length_a     3.54948
_cell_length_b     7.24149
_cell_length_c     6.16695
_cell_angle_alpha  106.91162
_cell_angle_beta   90.00000
_cell_angle_gamma  104.18653
_cell_volume       146.59747
_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 0.86799 0.73598 0.47150 1.00000
  La2 La 0.13201 0.26402 0.52850 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.32002 0.64005 0.99413 1.00000
  Tc2 Tc 0.67998 0.35995 0.00587 1.00000
  C1 C 0.78047 0.56094 0.80899 1.00000
  C2 C 0.21953 0.43906 0.19101 1.00000
  C3 C 0.44652 0.89304 0.22851 1.00000
  C4 C 0.55348 0.10696 0.77149 1.00000
Get direct link