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CaTh3Os8

Alexandria ALEX

Alex-ID: agm005991941 · Space group: R3m (#160)

Basic Information

Formula
CaTh3Os8
Alex-ID
agm005991941
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
227.56
ų
Cell a
5.4301
Å
Cell b
5.4301
Å
Cell c
9.4317
Å
α angle
73.37
°
β angle
73.37
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaTh3Os8
Ca
1.00 · 8.3%
Th
3.00 · 25.0%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.1702
eV/atom
Corrected total energy
-116.1499
eV
Raw total energy
-116.1499
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
9.8941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Ca ThOs2 Os

Computed at

2023-09-14 09:43:12

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: agm005991941).

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 agm005991941
data_agm005991941
_cell_length_a     5.43006
_cell_length_b     5.43007
_cell_length_c     9.43168
_cell_angle_alpha  73.36869
_cell_angle_beta   73.36862
_cell_angle_gamma  60.11727
_cell_volume       227.55913
_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
  Ca1 Ca 0.87518 0.87518 0.37446 1.00000
  Th1 Th 0.37477 0.37477 0.87536 1.00000
  Th2 Th 0.99813 0.99813 0.00502 1.00000
  Th3 Th 0.50185 0.50185 0.49450 1.00000
  Os1 Os 0.93628 0.43674 0.18963 1.00000
  Os2 Os 0.44164 0.93651 0.68503 1.00000
  Os3 Os 0.43724 0.43724 0.18966 1.00000
  Os4 Os 0.93714 0.93714 0.68510 1.00000
  Os5 Os 0.18748 0.18748 0.43763 1.00000
  Os6 Os 0.68705 0.68705 0.93894 1.00000
  Os7 Os 0.43674 0.93628 0.18963 1.00000
  Os8 Os 0.93651 0.44164 0.68503 1.00000
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