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Ca(ErTe2)2

Alexandria ALEX

Alex-ID: agm014697568 · Space group: C2/m (#12)

Basic Information

Formula
Ca(ErTe2)2
Alex-ID
agm014697568
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.23
ų
Cell a
8.7479
Å
Cell b
8.7479
Å
Cell c
7.5614
Å
α angle
62.95
°
β angle
117.05
°
γ angle
151.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(ErTe2)2
Ca
1.00 · 14.3%
Er
2.00 · 28.6%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.4534
eV/atom
Corrected total energy
-33.8685
eV
Raw total energy
-33.8685
eV

Electronic Structure

Indirect band gap
1.0476
eV
Direct band gap
1.2641
eV
DOS at Fermi level
-0.0022
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2642_spg12

Decomposition

Er2Te3 CaTe

Computed at

2025-06-08 01:57:24

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: agm014697568).

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 agm014697568
data_agm014697568
_cell_length_a     8.74790
_cell_length_b     8.74790
_cell_length_c     7.56141
_cell_angle_alpha  62.94573
_cell_angle_beta   117.05427
_cell_angle_gamma  151.05392
_cell_volume       247.23385
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.26101 0.73899 0.24745 1.00000
  Er2 Er 0.73899 0.26101 0.75255 1.00000
  Te1 Te 0.12686 0.87314 0.79688 1.00000
  Te2 Te 0.87314 0.12686 0.20312 1.00000
  Te3 Te 0.36196 0.63804 0.70828 1.00000
  Te4 Te 0.63804 0.36196 0.29172 1.00000
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