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ThCoOs

Alexandria ALEX

Alex-ID: agm013536670 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThCoOs
Alex-ID
agm013536670
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.13
ų
Cell a
5.4062
Å
Cell b
5.4062
Å
Cell c
5.1403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThCoOs
Th
2.00 · 33.3%
Co
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-0.1586
eV/atom
Corrected total energy
-52.5033
eV
Raw total energy
-52.5033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0117
eV
DOS at Fermi level
9.6720
Total magnetisation
0.3691
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

ThCo Th2Co17 ThOs2

Computed at

2025-04-16 13:59:21

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: agm013536670).

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 agm013536670
data_agm013536670
_cell_length_a     5.40620
_cell_length_b     5.40620
_cell_length_c     5.14034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.29589
_cell_volume       111.12716
_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 0.80735 0.19265 0.75000 1.00000
  Th2 Th 0.19265 0.80735 0.25000 1.00000
  Co1 Co 0.91925 0.08075 0.25000 1.00000
  Co2 Co 0.08075 0.91925 0.75000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.50000 0.00000 1.00000
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