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ThSi3TcOs

Alexandria ALEX

Alex-ID: agm005044005 · Space group: Cmcm (#63)

Basic Information

Formula
ThSi3TcOs
Alex-ID
agm005044005
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.82
ų
Cell a
6.7100
Å
Cell b
5.9102
Å
Cell c
6.4378
Å
α angle
117.32
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThSi3TcOs
Th
2.00 · 16.7%
Si
6.00 · 50.0%
Tc
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3890
eV/atom
Formation energy
-0.3248
eV/atom
Corrected total energy
-94.4719
eV
Raw total energy
-94.4718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_372_spg63

Decomposition

Th2Si5Tc3 Si7Tc4 Th(SiOs)2 ThSi2Os

Computed at

2022-07-09 20:13:15.457978

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: agm005044005).

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 agm005044005
data_agm005044005
_cell_length_a     6.70996
_cell_length_b     5.91022
_cell_length_c     6.43777
_cell_angle_alpha  117.32434
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.81835
_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 0.27926 0.55851 1.00000
  Th2 Th 0.25000 0.72074 0.44149 1.00000
  Si1 Si 0.25000 0.19833 0.39666 1.00000
  Si2 Si 0.00000 0.29494 1.00000 1.00000
  Si3 Si 0.50000 0.70506 0.00000 1.00000
  Si4 Si 0.50000 0.29494 1.00000 1.00000
  Si5 Si 0.00000 0.70506 0.00000 1.00000
  Si6 Si 0.75000 0.80167 0.60334 1.00000
  Tc1 Tc 0.25000 0.00280 0.00560 1.00000
  Tc2 Tc 0.75000 0.99720 0.99440 1.00000
  Os1 Os 0.25000 0.39479 0.78958 1.00000
  Os2 Os 0.75000 0.60521 0.21042 1.00000
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