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ThZnSiH

Alexandria ALEX

Alex-ID: agm007605864 · Space group: Pnma (#62)

Basic Information

Formula
ThZnSiH
Alex-ID
agm007605864
Elements
4
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
261.42
ų
Cell a
4.1341
Å
Cell b
7.2413
Å
Cell c
8.7327
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThZnSiH
Th
4.00 · 25.0%
Zn
4.00 · 25.0%
Si
4.00 · 25.0%
H
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-0.5061
eV/atom
Corrected total energy
-77.5503
eV
Raw total energy
-77.5503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
7.1485
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD_30_spg62

Decomposition

Th2Zn2Si2H3 Th2Zn17 Th2ZnSi3 Th4H15

Computed at

2024-05-04 05:28:20.907526

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: agm007605864).

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 agm007605864
data_agm007605864
_cell_length_a     4.13407
_cell_length_b     7.24130
_cell_length_c     8.73266
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       261.42128
_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 0.75000 0.73663 0.50042 1.00000
  Th2 Th 0.25000 0.26337 0.49958 1.00000
  Th3 Th 0.25000 0.23663 0.99958 1.00000
  Th4 Th 0.75000 0.76337 0.00042 1.00000
  Zn1 Zn 0.75000 0.08575 0.73059 1.00000
  Zn2 Zn 0.25000 0.91425 0.26941 1.00000
  Zn3 Zn 0.25000 0.58575 0.76941 1.00000
  Zn4 Zn 0.75000 0.41425 0.23059 1.00000
  Si1 Si 0.75000 0.41603 0.77697 1.00000
  Si2 Si 0.25000 0.58397 0.22303 1.00000
  Si3 Si 0.25000 0.91603 0.72303 1.00000
  Si4 Si 0.75000 0.08397 0.27697 1.00000
  H1 H 0.25000 0.92284 0.03656 1.00000
  H2 H 0.75000 0.07716 0.96344 1.00000
  H3 H 0.75000 0.42284 0.46344 1.00000
  H4 H 0.25000 0.57716 0.53656 1.00000
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