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Tb2CoH7

Alexandria ALEX

Alex-ID: agm006207293 · Space group: R-3m (#166)

Basic Information

Formula
Tb2CoH7
Alex-ID
agm006207293
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
120.26
ų
Cell a
4.6056
Å
Cell b
4.6055
Å
Cell c
7.0701
Å
α angle
109.09
°
β angle
70.93
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2CoH7
H
7.00 · 70.0%
Tb
2.00 · 20.0%
Co
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-0.5047
eV/atom
Corrected total energy
-44.1134
eV
Raw total energy
-44.1134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.8344
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_484_spg166

Decomposition

TbCoH4 TbH3

Computed at

2023-12-18 04:32:01

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: agm006207293).

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 agm006207293
data_agm006207293
_cell_length_a     4.60555
_cell_length_b     4.60547
_cell_length_c     7.07013
_cell_angle_alpha  109.09058
_cell_angle_beta   70.93468
_cell_angle_gamma  120.00317
_cell_volume       120.26291
_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 0.09578 0.73961 0.13538 1.00000
  H2 H 0.85077 0.97196 0.85824 1.00000
  H3 H 0.35698 0.47821 0.85837 1.00000
  H4 H 0.09615 0.23298 0.13488 1.00000
  H5 H 0.47317 0.85554 0.49680 1.00000
  H6 H 0.58948 0.23328 0.13527 1.00000
  H7 H 0.85035 0.47854 0.85876 1.00000
  Tb1 Tb 0.36610 0.96271 0.81864 1.00000
  Tb2 Tb 0.58041 0.74879 0.17498 1.00000
  Co1 Co 0.97321 0.35576 0.99684 1.00000
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