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Th2B2H5

Alexandria ALEX

Alex-ID: agm006994496 · Space group: P-1 (#2)

Basic Information

Formula
Th2B2H5
Alex-ID
agm006994496
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
97.62
ų
Cell a
3.8054
Å
Cell b
4.8914
Å
Cell c
6.3645
Å
α angle
100.68
°
β angle
67.58
°
γ angle
116.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2B2H5
Th
2.00 · 22.2%
B
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
-0.2842
eV/atom
Corrected total energy
-46.9560
eV
Raw total energy
-46.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_206_spg12

Decomposition

ThH3 Th4H15 ThB4

Computed at

2024-10-21 21:25:19.457816

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: agm006994496).

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 agm006994496
data_agm006994496
_cell_length_a     3.80539
_cell_length_b     4.89141
_cell_length_c     6.36453
_cell_angle_alpha  100.67969
_cell_angle_beta   67.58278
_cell_angle_gamma  116.94464
_cell_volume       97.61559
_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
  Th1 Th 0.49665 0.22321 0.26450 1.00000
  Th2 Th 0.50335 0.77679 0.73550 1.00000
  B1 B 0.87436 0.34576 0.58066 1.00000
  B2 B 0.12564 0.65424 0.41934 1.00000
  H1 H 0.82389 0.35099 0.80736 1.00000
  H2 H 0.17611 0.64901 0.19264 1.00000
  H3 H 0.46466 0.21852 0.63448 1.00000
  H4 H 0.53534 0.78148 0.36552 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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