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Ce2TaOs2

Alexandria ALEX

Alex-ID: agm012019792 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Ce2TaOs2
Alex-ID
agm012019792
Elements
3
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
107.66
ų
Cell a
4.3441
Å
Cell b
4.3441
Å
Cell c
6.5874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2TaOs2
Ce
2.00 · 40.0%
Ta
1.00 · 20.0%
Os
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.1694
eV/atom
Corrected total energy
-47.0269
eV
Raw total energy
-47.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8273
Total magnetisation
0.4059
μB

Additional Information

Prototype ID

AB2C2_7_spg164

Decomposition

CeTa2Os3 Ta3Os Ce7Os3

Computed at

2024-06-24 11:21:41.270853

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: agm012019792).

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 agm012019792
data_agm012019792
_cell_length_a     4.34413
_cell_length_b     4.34413
_cell_length_c     6.58745
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       107.65965
_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
  Ce1 Ce 0.33333 0.66667 0.14392 1.00000
  Ce2 Ce 0.66667 0.33333 0.85608 1.00000
  Ta1 Ta 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.33333 0.66667 0.63496 1.00000
  Os2 Os 0.66667 0.33333 0.36504 1.00000
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