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TbCoH4

Alexandria ALEX

Alex-ID: agm003746909 · Space group: Cmcm (#63)

Basic Information

Formula
TbCoH4
Alex-ID
agm003746909
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
100.75
ų
Cell a
4.5393
Å
Cell b
6.3447
Å
Cell c
5.4739
Å
α angle
106.44
°
β angle
90.01
°
γ angle
135.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCoH4
Tb
2.00 · 16.7%
Co
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1066
eV/atom
Formation energy
-0.4369
eV/atom
Corrected total energy
-54.6730
eV
Raw total energy
-54.6730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0907
eV
DOS at Fermi level
0.9678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1702_spg63

Decomposition

TbCoH4

Computed at

2022-04-18 13:28:00.467819

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: agm003746909).

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 agm003746909
data_agm003746909
_cell_length_a     4.53933
_cell_length_b     6.34471
_cell_length_c     5.47390
_cell_angle_alpha  106.44077
_cell_angle_beta   90.01060
_cell_angle_gamma  135.65402
_cell_volume       100.75073
_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 0.38836 0.63836 0.27673 1.00000
  Tb2 Tb 0.61164 0.36164 0.72327 1.00000
  Co1 Co 0.31586 0.06586 0.13172 1.00000
  Co2 Co 0.68414 0.93414 0.86828 1.00000
  H1 H 0.86406 0.11445 0.66884 1.00000
  H2 H 0.00195 0.91283 0.82387 1.00000
  H3 H 0.30478 0.55438 0.66884 1.00000
  H4 H 0.32192 0.91105 0.82387 1.00000
  H5 H 0.67808 0.08895 0.17613 1.00000
  H6 H 0.69522 0.44562 0.33116 1.00000
  H7 H 0.99805 0.08717 0.17613 1.00000
  H8 H 0.13594 0.88555 0.33116 1.00000
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