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Th2Be2H5

Alexandria ALEX

Alex-ID: agm007056733 · Space group: P1 (#1)

Basic Information

Formula
Th2Be2H5
Alex-ID
agm007056733
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
98.35
ų
Cell a
4.0999
Å
Cell b
7.4090
Å
Cell c
4.1515
Å
α angle
105.78
°
β angle
89.51
°
γ angle
124.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Be2H5
Be
2.00 · 22.2%
Th
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-0.3941
eV/atom
Corrected total energy
-42.0431
eV
Raw total energy
-42.0431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_137_spg6

Decomposition

ThH3 ThBe13 ThH2

Computed at

2024-01-03 11:37:43.297598

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: agm007056733).

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 agm007056733
data_agm007056733
_cell_length_a     4.09987
_cell_length_b     7.40904
_cell_length_c     4.15147
_cell_angle_alpha  105.77560
_cell_angle_beta   89.50730
_cell_angle_gamma  124.47736
_cell_volume       98.34719
_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
  Be1 Be 0.10746 0.40276 0.95006 1.00000
  Be2 Be 0.80544 0.59987 0.06522 1.00000
  Th1 Th 0.46920 0.78381 0.64490 1.00000
  Th2 Th 0.43123 0.22251 0.34751 1.00000
  H1 H 0.23538 0.83263 0.17028 1.00000
  H2 H 0.87804 0.17008 0.04169 1.00000
  H3 H 0.08990 0.38060 0.57850 1.00000
  H4 H 0.79663 0.61016 0.45019 1.00000
  H5 H 0.18663 0.99752 0.75172 1.00000
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