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Th4TcOs

Alexandria ALEX

Alex-ID: agm003754115 · Space group: C2/c (#15)

Basic Information

Formula
Th4TcOs
Alex-ID
agm003754115
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
348.38
ų
Cell a
6.9435
Å
Cell b
6.9380
Å
Cell c
8.5885
Å
α angle
108.13
°
β angle
108.16
°
γ angle
103.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th4TcOs
Th
8.00 · 66.7%
Tc
2.00 · 16.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1338
eV/atom
Formation energy
-0.1276
eV/atom
Corrected total energy
-104.1022
eV
Raw total energy
-104.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1237_spg15

Decomposition

ThTc2 Th7Tc3 Th7Os3

Computed at

2022-04-19 06:26:41.714007

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: agm003754115).

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 agm003754115
data_agm003754115
_cell_length_a     6.94352
_cell_length_b     6.93801
_cell_length_c     8.58847
_cell_angle_alpha  108.13339
_cell_angle_beta   108.15718
_cell_angle_gamma  103.25481
_cell_volume       348.37518
_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 0.05261 0.29201 0.08586 1.00000
  Th2 Th 0.53325 0.79385 0.08586 1.00000
  Th3 Th 0.29726 0.54433 0.59935 1.00000
  Th4 Th 0.70274 0.45567 0.40065 1.00000
  Th5 Th 0.19791 0.94498 0.40065 1.00000
  Th6 Th 0.46675 0.20615 0.91414 1.00000
  Th7 Th 0.80209 0.05502 0.59935 1.00000
  Th8 Th 0.94739 0.70799 0.91414 1.00000
  Tc1 Tc 0.40545 0.65545 0.31089 1.00000
  Tc2 Tc 0.59455 0.34455 0.68911 1.00000
  Os1 Os 0.09127 0.84127 0.68254 1.00000
  Os2 Os 0.90873 0.15873 0.31746 1.00000
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