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ThAgOs

Alexandria ALEX

Alex-ID: agm005680124 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ThAgOs
Alex-ID
agm005680124
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
135.74
ų
Cell a
3.9933
Å
Cell b
3.8620
Å
Cell c
9.0111
Å
α angle
102.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThAgOs
Th
2.00 · 33.3%
Ag
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
-0.1297
eV/atom
Corrected total energy
-43.7850
eV
Raw total energy
-43.7850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
6.3665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_56_spg63

Decomposition

Th14Ag51 Th5Os3 ThOs2

Computed at

2023-06-16 19:39:13.689213

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: agm005680124).

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 agm005680124
data_agm005680124
_cell_length_a     3.99332
_cell_length_b     3.86199
_cell_length_c     9.01113
_cell_angle_alpha  102.37385
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.74292
_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 0.90085 0.80169 1.00000
  Th2 Th 0.75000 0.09915 0.19831 1.00000
  Ag1 Ag 0.75000 0.28686 0.57372 1.00000
  Ag2 Ag 0.25000 0.71314 0.42628 1.00000
  Os1 Os 0.25000 0.54864 0.09727 1.00000
  Os2 Os 0.75000 0.45136 0.90273 1.00000
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