Navigation

HEAS Data Platform · Materials Science Database

Tb2Al2Tc2C

Alexandria ALEX

Alex-ID: agm004556540 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Al2Tc2C
Alex-ID
agm004556540
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.10
ų
Cell a
3.4465
Å
Cell b
5.9864
Å
Cell c
6.6837
Å
α angle
72.19
°
β angle
89.96
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Al2Tc2C
Tb
2.00 · 28.6%
Al
2.00 · 28.6%
Tc
2.00 · 28.6%
C
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1175
eV/atom
Formation energy
-0.3212
eV/atom
Corrected total energy
-48.9598
eV
Raw total energy
-48.9598
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0603
eV
DOS at Fermi level
3.7475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_51_spg12

Decomposition

AlTc2 Tb2Al3Tc Tb2TcC2

Computed at

2022-06-22 00:42:09.059320

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: agm004556540).

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 agm004556540
data_agm004556540
_cell_length_a     3.44653
_cell_length_b     5.98638
_cell_length_c     6.68370
_cell_angle_alpha  72.18759
_cell_angle_beta   89.96408
_cell_angle_gamma  73.20493
_cell_volume       125.10483
_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
  Tb1 Tb 0.49340 0.01388 0.73798 1.00000
  Tb2 Tb 0.50660 0.98612 0.26202 1.00000
  Al1 Al 0.80170 0.39699 0.36508 1.00000
  Al2 Al 0.19830 0.60301 0.63492 1.00000
  Tc1 Tc 0.81898 0.36085 0.91918 1.00000
  Tc2 Tc 0.18102 0.63915 0.08082 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
Get direct link