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ThSiAsRh

Alexandria ALEX

Alex-ID: agm019964115 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
ThSiAsRh
Alex-ID
agm019964115
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
160.21
ų
Cell a
4.1040
Å
Cell b
4.1040
Å
Cell c
9.5117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSiAsRh
Th
2.00 · 25.0%
Si
2.00 · 25.0%
As
2.00 · 25.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0167
eV/atom
Formation energy
-1.1183
eV/atom
Corrected total energy
-58.6390
eV
Raw total energy
-58.6390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0961
eV
DOS at Fermi level
2.5015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Th(SiRh)2 SiRh Th3As4

Computed at

2025-01-19 07:37:23

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: agm019964115).

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 agm019964115
data_agm019964115
_cell_length_a     4.10405
_cell_length_b     4.10405
_cell_length_c     9.51172
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       160.20772
_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 0.00000 0.50000 0.78141 1.00000
  Th2 Th 0.50000 0.00000 0.21859 1.00000
  Si1 Si 0.00000 0.50000 0.36849 1.00000
  Si2 Si 0.50000 0.00000 0.63151 1.00000
  As1 As 0.50000 0.00000 0.88512 1.00000
  As2 As 0.00000 0.50000 0.11488 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
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