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LaTh(CoH3)2

Alexandria ALEX

Alex-ID: agm007708924 · Space group: C2/c (#15)

Basic Information

Formula
LaTh(CoH3)2
Alex-ID
agm007708924
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
216.72
ų
Cell a
5.9782
Å
Cell b
5.9782
Å
Cell c
6.7219
Å
α angle
76.00
°
β angle
76.00
°
γ angle
102.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh(CoH3)2
La
2.00 · 10.0%
Th
2.00 · 10.0%
Co
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0824
eV/atom
Formation energy
-0.4414
eV/atom
Corrected total energy
-100.8999
eV
Raw total energy
-100.8999
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
8.3427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_422_spg15

Decomposition

La3H8 La2H5 Th2Co17 ThCoH4

Computed at

2024-03-05 13:59:43.044394

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: agm007708924).

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 agm007708924
data_agm007708924
_cell_length_a     5.97820
_cell_length_b     5.97820
_cell_length_c     6.72195
_cell_angle_alpha  75.99573
_cell_angle_beta   75.99573
_cell_angle_gamma  102.16189
_cell_volume       216.72076
_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
  La1 La 0.85542 0.14458 0.75000 1.00000
  La2 La 0.14458 0.85542 0.25000 1.00000
  Th1 Th 0.40410 0.59590 0.75000 1.00000
  Th2 Th 0.59590 0.40410 0.25000 1.00000
  Co1 Co 0.05202 0.33019 0.17924 1.00000
  Co2 Co 0.66981 0.94798 0.32076 1.00000
  Co3 Co 0.94798 0.66981 0.82076 1.00000
  Co4 Co 0.33019 0.05202 0.67924 1.00000
  H1 H 0.41484 0.93596 0.87971 1.00000
  H2 H 0.06404 0.58516 0.62029 1.00000
  H3 H 0.58516 0.06404 0.12029 1.00000
  H4 H 0.93596 0.41484 0.37971 1.00000
  H5 H 0.13362 0.21675 0.99253 1.00000
  H6 H 0.78325 0.86638 0.50747 1.00000
  H7 H 0.86638 0.78325 0.00747 1.00000
  H8 H 0.21675 0.13362 0.49253 1.00000
  H9 H 0.54340 0.29843 0.61986 1.00000
  H10 H 0.70157 0.45660 0.88014 1.00000
  H11 H 0.45660 0.70157 0.38014 1.00000
  H12 H 0.29843 0.54340 0.11986 1.00000
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