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Ca2Te2Os

Alexandria ALEX

Alex-ID: agm005407229 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Te2Os
Alex-ID
agm005407229
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
148.47
ų
Cell a
8.9896
Å
Cell b
8.9896
Å
Cell c
8.9896
Å
α angle
153.10
°
β angle
153.10
°
γ angle
38.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Te2Os
Ca
2.00 · 40.0%
Te
2.00 · 40.0%
Os
1.00 · 20.0%

Energy & Stability

Energy above hull
1.6800
eV/atom
Formation energy
0.3592
eV/atom
Corrected total energy
-19.7212
eV
Raw total energy
-19.7212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
4.8561
Total magnetisation
1.1728
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

CaTe Os

Computed at

2023-03-17 11:12:04.202894

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: agm005407229).

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 agm005407229
data_agm005407229
_cell_length_a     8.98957
_cell_length_b     8.98957
_cell_length_c     8.98957
_cell_angle_alpha  153.09909
_cell_angle_beta   153.09909
_cell_angle_gamma  38.41040
_cell_volume       148.47188
_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 0.59343 0.59343 0.00000 1.00000
  Ca2 Ca 0.40657 0.40657 0.00000 1.00000
  Te1 Te 0.25000 0.75000 0.50000 1.00000
  Te2 Te 0.75000 0.25000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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