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ThReOs

Alexandria ALEX

Alex-ID: agm005697957 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
ThReOs
Alex-ID
agm005697957
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
117.59
ų
Cell a
5.5162
Å
Cell b
5.5162
Å
Cell c
5.5162
Å
α angle
89.65
°
β angle
123.94
°
γ angle
116.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThReOs
Th
2.00 · 33.3%
Re
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-0.1880
eV/atom
Corrected total energy
-63.3285
eV
Raw total energy
-63.3285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Re3Os Th5Os3 Th2ReOs3

Computed at

2023-06-18 07:15:39.674595

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: agm005697957).

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 agm005697957
data_agm005697957
_cell_length_a     5.51621
_cell_length_b     5.51621
_cell_length_c     5.51621
_cell_angle_alpha  89.64657
_cell_angle_beta   123.93627
_cell_angle_gamma  116.60887
_cell_volume       117.58719
_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 0.25000 0.12557 0.87557 1.00000
  Th2 Th 0.75000 0.87443 0.12443 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Re2 Re 0.00000 0.50000 0.00000 1.00000
  Os1 Os 0.00000 0.50000 0.50000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
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