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Tb2Th3C4

Alexandria ALEX

Alex-ID: agm005689679 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Th3C4
Alex-ID
agm005689679
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
184.49
ų
Cell a
3.7418
Å
Cell b
6.5169
Å
Cell c
8.2506
Å
α angle
76.30
°
β angle
76.89
°
γ angle
73.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Th3C4
Tb
2.00 · 22.2%
Th
3.00 · 33.3%
C
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.2696
eV/atom
Corrected total energy
-70.8533
eV
Raw total energy
-70.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0448
eV
DOS at Fermi level
5.4791
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

Tb(ThC)2 Tb4C5 Th6C5

Computed at

2023-06-26 19:41:22.846656

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: agm005689679).

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 agm005689679
data_agm005689679
_cell_length_a     3.74179
_cell_length_b     6.51695
_cell_length_c     8.25059
_cell_angle_alpha  76.29836
_cell_angle_beta   76.89368
_cell_angle_gamma  73.31670
_cell_volume       184.49330
_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 0.61231 0.16331 0.61207 1.00000
  Tb2 Tb 0.38769 0.83669 0.38793 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.19870 0.40355 0.19904 1.00000
  Th3 Th 0.80130 0.59645 0.80096 1.00000
  C1 C 0.79969 0.09624 0.30437 1.00000
  C2 C 0.20031 0.90376 0.69563 1.00000
  C3 C 0.38995 0.30932 0.91077 1.00000
  C4 C 0.61005 0.69068 0.08923 1.00000
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