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Tb3C2Cl

Alexandria ALEX

Alex-ID: agm005804890 · Space group: C2/m (#12)

Basic Information

Formula
Tb3C2Cl
Alex-ID
agm005804890
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
225.28
ų
Cell a
3.6784
Å
Cell b
6.6202
Å
Cell c
10.6915
Å
α angle
114.66
°
β angle
90.00
°
γ angle
106.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3C2Cl
Tb
6.00 · 50.0%
C
4.00 · 33.3%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.8868
eV/atom
Corrected total energy
-77.8390
eV
Raw total energy
-77.8390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0372
eV
DOS at Fermi level
1.2899
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_793_spg2

Decomposition

Tb2CCl Tb4C5 Tb2C

Computed at

2023-08-07 08:10:55.001719

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: agm005804890).

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 agm005804890
data_agm005804890
_cell_length_a     3.67843
_cell_length_b     6.62018
_cell_length_c     10.69146
_cell_angle_alpha  114.66016
_cell_angle_beta   90.00000
_cell_angle_gamma  106.13011
_cell_volume       225.28484
_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 0.64102 0.28203 0.09574 1.00000
  Tb2 Tb 0.97584 0.95169 0.72670 1.00000
  Tb3 Tb 0.66477 0.32954 0.56956 1.00000
  Tb4 Tb 0.02416 0.04831 0.27330 1.00000
  Tb5 Tb 0.35898 0.71797 0.90426 1.00000
  Tb6 Tb 0.33523 0.67046 0.43044 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.00000 0.50000 1.00000
  C3 C 0.66509 0.33018 0.33216 1.00000
  C4 C 0.33491 0.66982 0.66784 1.00000
  Cl1 Cl 0.32912 0.65823 0.15746 1.00000
  Cl2 Cl 0.67088 0.34177 0.84254 1.00000
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