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Er3ThOs8

Alexandria ALEX

Alex-ID: agm057641908 · Space group: P3m1 (#156)

Basic Information

Formula
Er3ThOs8
Alex-ID
agm057641908
Elements
3
Sites
12
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
218.87
ų
Cell a
5.3267
Å
Cell b
5.3267
Å
Cell c
8.9071
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3ThOs8
Er
3.00 · 25.0%
Th
1.00 · 8.3%
Os
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.3157
eV/atom
Corrected total energy
-114.7369
eV
Raw total energy
-114.7369
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.8309
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C8_30_spg156

Decomposition

ThOs2 ErOs2

Computed at

2024-12-10 17:38:07

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: agm057641908).

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 agm057641908
data_agm057641908
_cell_length_a     5.32671
_cell_length_b     5.32671
_cell_length_c     8.90707
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.86878
_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
  Er1 Er 0.00000 0.00000 0.43051 1.00000
  Er2 Er 0.00000 0.00000 0.06514 1.00000
  Er3 Er 0.33333 0.66667 0.93831 1.00000
  Th1 Th 0.33333 0.66667 0.56562 1.00000
  Os1 Os 0.66667 0.33333 0.49686 1.00000
  Os2 Os 0.66667 0.33333 0.99994 1.00000
  Os3 Os 0.83829 0.67658 0.75431 1.00000
  Os4 Os 0.83829 0.16171 0.75431 1.00000
  Os5 Os 0.32342 0.16171 0.75431 1.00000
  Os6 Os 0.49561 0.99122 0.24656 1.00000
  Os7 Os 0.49561 0.50439 0.24656 1.00000
  Os8 Os 0.00878 0.50439 0.24656 1.00000
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