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Cs2CeErTe4

Alexandria ALEX

Alex-ID: agm040562899 · Space group: P2/m (#10)

Basic Information

Formula
Cs2CeErTe4
Alex-ID
agm040562899
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
330.66
ų
Cell a
8.0186
Å
Cell b
4.6244
Å
Cell c
9.3058
Å
α angle
90.00
°
β angle
106.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2CeErTe4
Cs
2.00 · 25.0%
Ce
1.00 · 12.5%
Er
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
-1.3508
eV/atom
Corrected total energy
-35.5828
eV
Raw total energy
-35.5827
eV

Electronic Structure

Indirect band gap
0.1148
eV
Direct band gap
0.1160
eV
DOS at Fermi level
6.0586
Total magnetisation
1.0079
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

CsErTe2 CsCeTe2

Computed at

2025-03-02 04:44:01

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: agm040562899).

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 agm040562899
data_agm040562899
_cell_length_a     8.01859
_cell_length_b     4.62444
_cell_length_c     9.30580
_cell_angle_alpha  90.00000
_cell_angle_beta   106.61783
_cell_angle_gamma  90.00000
_cell_volume       330.66041
_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
  Cs1 Cs 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.27978 0.50000 0.31100 1.00000
  Te2 Te 0.72022 0.50000 0.68900 1.00000
  Te3 Te 0.24046 0.00000 0.69249 1.00000
  Te4 Te 0.75954 0.00000 0.30751 1.00000
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