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Tb3HoC2

Alexandria ALEX

Alex-ID: agm005692333 · Space group: P-3m1 (#164)

Basic Information

Formula
Tb3HoC2
Alex-ID
agm005692333
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
279.42
ų
Cell a
6.3108
Å
Cell b
7.1502
Å
Cell c
7.1502
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3HoC2
Tb
6.00 · 50.0%
Ho
2.00 · 16.7%
C
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.2479
eV/atom
Corrected total energy
-76.8213
eV
Raw total energy
-76.8213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
8.9759
Total magnetisation
0.5216
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

TbHo3C2 Tb2C

Computed at

2023-08-07 08:26:17.439147

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: agm005692333).

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 agm005692333
data_agm005692333
_cell_length_a     6.31082
_cell_length_b     7.15024
_cell_length_c     7.15024
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00013
_cell_volume       279.42020
_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 0.78338 0.16651 0.83349 1.00000
  Tb2 Tb 0.78338 0.66697 0.83349 1.00000
  Tb3 Tb 0.78338 0.16651 0.33303 1.00000
  Tb4 Tb 0.21662 0.83349 0.66697 1.00000
  Tb5 Tb 0.21662 0.83349 0.16651 1.00000
  Tb6 Tb 0.21662 0.33303 0.16651 1.00000
  Ho1 Ho 0.21049 0.33333 0.66667 1.00000
  Ho2 Ho 0.78951 0.66667 0.33333 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
  C3 C 0.00000 0.00000 0.50000 1.00000
  C4 C 0.00000 0.50000 0.50000 1.00000
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