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CaErTe2

Alexandria ALEX

Alex-ID: agm005674296 · Space group: C2/c (#15)

Basic Information

Formula
CaErTe2
Alex-ID
agm005674296
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
482.40
ų
Cell a
7.6621
Å
Cell b
7.5978
Å
Cell c
9.8299
Å
α angle
104.89
°
β angle
105.15
°
γ angle
109.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaErTe2
Ca
4.00 · 25.0%
Er
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0354
eV/atom
Formation energy
-1.4157
eV/atom
Corrected total energy
-74.0440
eV
Raw total energy
-74.0440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
6.8967
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2_59_spg15

Decomposition

ErTe CaTe

Computed at

2023-07-11 21:01:48.868709

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: agm005674296).

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 agm005674296
data_agm005674296
_cell_length_a     7.66208
_cell_length_b     7.59779
_cell_length_c     9.82989
_cell_angle_alpha  104.88878
_cell_angle_beta   105.14724
_cell_angle_gamma  109.41025
_cell_volume       482.39891
_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 0.31373 0.06373 0.62746 1.00000
  Ca2 Ca 0.56111 0.31111 0.12222 1.00000
  Ca3 Ca 0.68627 0.93627 0.37254 1.00000
  Ca4 Ca 0.43889 0.68889 0.87778 1.00000
  Er1 Er 0.93567 0.18567 0.87134 1.00000
  Er2 Er 0.06433 0.81433 0.12866 1.00000
  Er3 Er 0.18916 0.43916 0.37832 1.00000
  Er4 Er 0.81084 0.56084 0.62168 1.00000
  Te1 Te 0.69817 0.44347 0.87516 1.00000
  Te2 Te 0.17699 0.93169 0.87516 1.00000
  Te3 Te 0.30183 0.55653 0.12484 1.00000
  Te4 Te 0.82301 0.06831 0.12484 1.00000
  Te5 Te 0.93962 0.68512 0.37484 1.00000
  Te6 Te 0.56478 0.81028 0.62516 1.00000
  Te7 Te 0.06038 0.31488 0.62516 1.00000
  Te8 Te 0.43522 0.18972 0.37484 1.00000
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