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Tb2H5C2

Alexandria ALEX

Alex-ID: agm007019584 · Space group: C2/m (#12)

Basic Information

Formula
Tb2H5C2
Alex-ID
agm007019584
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.06
ų
Cell a
3.7761
Å
Cell b
8.2377
Å
Cell c
6.4254
Å
α angle
30.16
°
β angle
90.15
°
γ angle
103.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2H5C2
H
5.00 · 55.6%
C
2.00 · 22.2%
Tb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2924
eV/atom
Formation energy
-0.2834
eV/atom
Corrected total energy
-46.4620
eV
Raw total energy
-46.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_369_spg12

Decomposition

TbH3 TbH2 C

Computed at

2024-01-27 15:58:07.186312

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: agm007019584).

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 agm007019584
data_agm007019584
_cell_length_a     3.77611
_cell_length_b     8.23771
_cell_length_c     6.42536
_cell_angle_alpha  30.15804
_cell_angle_beta   90.14923
_cell_angle_gamma  103.55248
_cell_volume       89.05515
_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
  H1 H 0.28385 0.57729 0.97028 1.00000
  H2 H 0.71615 0.42271 0.02972 1.00000
  H3 H 0.31426 0.62752 0.29550 1.00000
  H4 H 0.68574 0.37248 0.70450 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  C1 C 0.43221 0.85859 0.58141 1.00000
  C2 C 0.56779 0.14141 0.41859 1.00000
  Tb1 Tb 0.15084 0.30218 0.93626 1.00000
  Tb2 Tb 0.84916 0.69782 0.06374 1.00000
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