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Sr2CeTe3

Alexandria ALEX

Alex-ID: agm005758697 · Space group: C2/m (#12)

Basic Information

Formula
Sr2CeTe3
Alex-ID
agm005758697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
430.81
ų
Cell a
8.0532
Å
Cell b
8.0532
Å
Cell c
8.1279
Å
α angle
99.51
°
β angle
99.51
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2CeTe3
Sr
4.00 · 33.3%
Ce
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-1.5612
eV/atom
Corrected total energy
-56.2101
eV
Raw total energy
-56.2101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
18.5165
Total magnetisation
2.7318
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CeTe SrTe

Computed at

2023-08-25 02:20:32.147187

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: agm005758697).

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 agm005758697
data_agm005758697
_cell_length_a     8.05317
_cell_length_b     8.05317
_cell_length_c     8.12785
_cell_angle_alpha  99.51185
_cell_angle_beta   99.51185
_cell_angle_gamma  120.00802
_cell_volume       430.80508
_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
  Sr1 Sr 0.83335 0.16665 0.50000 1.00000
  Sr2 Sr 0.33333 0.66667 0.00000 1.00000
  Sr3 Sr 0.16868 0.83132 0.50000 1.00000
  Sr4 Sr 0.49800 0.50201 0.50000 1.00000
  Ce1 Ce 0.00046 0.99954 1.00000 1.00000
  Ce2 Ce 0.66620 0.33380 1.00000 1.00000
  Te1 Te 0.59144 0.92478 0.75731 1.00000
  Te2 Te 0.07522 0.40855 0.24269 1.00000
  Te3 Te 0.91283 0.58491 0.75555 1.00000
  Te4 Te 0.25158 0.24616 0.75554 1.00000
  Te5 Te 0.41509 0.08717 0.24445 1.00000
  Te6 Te 0.75384 0.74842 0.24445 1.00000
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