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Pr3ThOs8

Alexandria ALEX

Alex-ID: agm005992199 · Space group: R3m (#160)

Basic Information

Formula
Pr3ThOs8
Alex-ID
agm005992199
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
231.01
ų
Cell a
5.4721
Å
Cell b
5.4721
Å
Cell c
9.4517
Å
α angle
73.17
°
β angle
73.17
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3ThOs8
Pr
3.00 · 25.0%
Th
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
-0.0845
eV/atom
Corrected total energy
-112.6268
eV
Raw total energy
-112.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2766
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PrTh3Os8 PrOs2

Computed at

2023-09-12 09:15:26

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: agm005992199).

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 agm005992199
data_agm005992199
_cell_length_a     5.47212
_cell_length_b     5.47212
_cell_length_c     9.45165
_cell_angle_alpha  73.17320
_cell_angle_beta   73.17320
_cell_angle_gamma  60.00001
_cell_volume       231.00520
_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
  Pr1 Pr 0.37376 0.37376 0.87872 1.00000
  Pr2 Pr 0.99980 0.99980 0.00060 1.00000
  Pr3 Pr 0.49829 0.49829 0.50513 1.00000
  Th1 Th 0.87377 0.87377 0.37868 1.00000
  Os1 Os 0.93014 0.44052 0.18882 1.00000
  Os2 Os 0.43103 0.94061 0.68776 1.00000
  Os3 Os 0.44052 0.44052 0.18882 1.00000
  Os4 Os 0.94061 0.94061 0.68776 1.00000
  Os5 Os 0.19021 0.19021 0.42938 1.00000
  Os6 Os 0.69075 0.69075 0.92774 1.00000
  Os7 Os 0.44052 0.93014 0.18882 1.00000
  Os8 Os 0.94061 0.43103 0.68776 1.00000
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