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YThSiH2

Alexandria ALEX

Alex-ID: agm007288693 · Space group: Cmcm (#63)

Basic Information

Formula
YThSiH2
Alex-ID
agm007288693
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
170.81
ų
Cell a
6.7373
Å
Cell b
6.7373
Å
Cell c
6.6591
Å
α angle
90.00
°
β angle
90.00
°
γ angle
145.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YThSiH2
Y
2.00 · 20.0%
Th
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2157
eV/atom
Formation energy
-0.5437
eV/atom
Corrected total energy
-57.0131
eV
Raw total energy
-57.0131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0594
eV
DOS at Fermi level
6.2053
Total magnetisation
0.0040
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

Th3(SiH)2 YSi YH2

Computed at

2024-05-29 05:32:57.790834

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: agm007288693).

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 agm007288693
data_agm007288693
_cell_length_a     6.73730
_cell_length_b     6.73730
_cell_length_c     6.65910
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.59073
_cell_volume       170.80973
_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
  Y1 Y 0.77745 0.22255 0.75000 1.00000
  Y2 Y 0.22255 0.77745 0.25000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.11067 0.88933 0.75000 1.00000
  Si2 Si 0.88933 0.11067 0.25000 1.00000
  H1 H 0.31451 0.68549 0.93546 1.00000
  H2 H 0.68549 0.31451 0.06454 1.00000
  H3 H 0.31451 0.68549 0.56454 1.00000
  H4 H 0.68549 0.31451 0.43546 1.00000
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