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Sm3PaOs8

Alexandria ALEX

Alex-ID: agm005992155 · Space group: R3m (#160)

Basic Information

Formula
Sm3PaOs8
Alex-ID
agm005992155
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
222.51
ų
Cell a
5.3963
Å
Cell b
5.3963
Å
Cell c
9.3569
Å
α angle
73.24
°
β angle
73.24
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PaOs8
Sm
3.00 · 25.0%
Pa
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-115.8379
eV
Raw total energy
-115.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

PaOs Os SmOs2

Computed at

2023-09-12 14:51:39

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: agm005992155).

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 agm005992155
data_agm005992155
_cell_length_a     5.39634
_cell_length_b     5.39634
_cell_length_c     9.35686
_cell_angle_alpha  73.24005
_cell_angle_beta   73.24005
_cell_angle_gamma  60.00000
_cell_volume       222.50588
_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
  Sm1 Sm 0.37477 0.37477 0.87570 1.00000
  Sm2 Sm 0.00084 0.00084 0.99749 1.00000
  Sm3 Sm 0.49901 0.49901 0.50298 1.00000
  Pa1 Pa 0.87469 0.87469 0.37593 1.00000
  Os1 Os 0.93506 0.43772 0.18950 1.00000
  Os2 Os 0.43858 0.93800 0.68542 1.00000
  Os3 Os 0.43772 0.43772 0.18950 1.00000
  Os4 Os 0.93800 0.93800 0.68542 1.00000
  Os5 Os 0.18776 0.18776 0.43671 1.00000
  Os6 Os 0.68786 0.68786 0.93643 1.00000
  Os7 Os 0.43772 0.93506 0.18950 1.00000
  Os8 Os 0.93800 0.43858 0.68542 1.00000
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