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Th2AsOs

Alexandria ALEX

Alex-ID: agm005758366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th2AsOs
Alex-ID
agm005758366
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
203.02
ų
Cell a
4.2684
Å
Cell b
4.0736
Å
Cell c
11.8527
Å
α angle
99.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2AsOs
Th
4.00 · 50.0%
As
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0570
eV/atom
Formation energy
-0.7854
eV/atom
Corrected total energy
-67.7310
eV
Raw total energy
-67.7310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.3594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Th5Os3 ThAs ThOs2

Computed at

2023-07-11 19:19:18.199165

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: agm005758366).

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 agm005758366
data_agm005758366
_cell_length_a     4.26835
_cell_length_b     4.07356
_cell_length_c     11.85275
_cell_angle_alpha  99.89483
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       203.02285
_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 0.67496 0.34993 1.00000
  Th2 Th 0.25000 0.32504 0.65007 1.00000
  Th3 Th 0.75000 0.93837 0.87674 1.00000
  Th4 Th 0.25000 0.06163 0.12326 1.00000
  As1 As 0.25000 0.19293 0.38587 1.00000
  As2 As 0.75000 0.80707 0.61413 1.00000
  Os1 Os 0.25000 0.45212 0.90424 1.00000
  Os2 Os 0.75000 0.54788 0.09576 1.00000
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