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Th2MoOs3

Alexandria ALEX

Alex-ID: agm012106708 · Space group: C2/m (#12)

Basic Information

Formula
Th2MoOs3
Alex-ID
agm012106708
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.05
ų
Cell a
4.3316
Å
Cell b
7.2912
Å
Cell c
8.5599
Å
α angle
104.96
°
β angle
104.68
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2MoOs3
Th
4.00 · 33.3%
Mo
2.00 · 16.7%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2572
eV/atom
Formation energy
0.0277
eV/atom
Corrected total energy
-118.3973
eV
Raw total energy
-118.3973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
7.1654
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

Th2MoOs3

Computed at

2024-06-24 11:26:44.941976

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: agm012106708).

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 agm012106708
data_agm012106708
_cell_length_a     4.33164
_cell_length_b     7.29123
_cell_length_c     8.55990
_cell_angle_alpha  104.95941
_cell_angle_beta   104.68498
_cell_angle_gamma  89.96110
_cell_volume       252.04549
_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 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.66061 0.43892 0.32066 1.00000
  Th4 Th 0.33939 0.56108 0.67934 1.00000
  Mo1 Mo 0.67622 0.98222 0.35215 1.00000
  Mo2 Mo 0.32378 0.01778 0.64785 1.00000
  Os1 Os 0.16805 0.75395 0.33625 1.00000
  Os2 Os 0.46369 0.26509 0.92635 1.00000
  Os3 Os 0.83195 0.24605 0.66375 1.00000
  Os4 Os 0.20279 0.17966 0.40455 1.00000
  Os5 Os 0.79721 0.82034 0.59545 1.00000
  Os6 Os 0.53631 0.73491 0.07365 1.00000
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