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ThAlSiH2

Alexandria ALEX

Alex-ID: agm007293141 · Space group: Cmcm (#63)

Basic Information

Formula
ThAlSiH2
Alex-ID
agm007293141
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
136.56
ų
Cell a
5.9782
Å
Cell b
5.9782
Å
Cell c
6.0682
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAlSiH2
Th
2.00 · 20.0%
Al
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0555
eV/atom
Formation energy
-0.4101
eV/atom
Corrected total energy
-50.2418
eV
Raw total energy
-50.2418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
2.8964
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_26_spg63

Decomposition

ThSi2 Th4H15 Si Al

Computed at

2024-02-08 18:40:57

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: agm007293141).

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 agm007293141
data_agm007293141
_cell_length_a     5.97823
_cell_length_b     5.97823
_cell_length_c     6.06819
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.97201
_cell_volume       136.56469
_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 0.29771 0.70229 0.75000 1.00000
  Th2 Th 0.70229 0.29771 0.25000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.57986 0.42014 0.75000 1.00000
  Si2 Si 0.42014 0.57986 0.25000 1.00000
  H1 H 0.81766 0.18234 0.93042 1.00000
  H2 H 0.18234 0.81766 0.06958 1.00000
  H3 H 0.81766 0.18234 0.56958 1.00000
  H4 H 0.18234 0.81766 0.43042 1.00000
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