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CaCrTe2

Alexandria ALEX

Alex-ID: agm002811408 · Space group: I-42d (#122)

Basic Information

Formula
CaCrTe2
Alex-ID
agm002811408
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
296.70
ų
Cell a
6.7168
Å
Cell b
6.7168
Å
Cell c
8.1122
Å
α angle
65.54
°
β angle
65.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrTe2
Cr
2.00 · 25.0%
Ca
2.00 · 25.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3378
eV/atom
Formation energy
-0.5773
eV/atom
Corrected total energy
-40.4358
eV
Raw total energy
-40.4358
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1000
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Cr2Te3 Cr CaTe

Computed at

2015-03-26 16:59:56

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: agm002811408).

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 agm002811408
data_agm002811408
_cell_length_a     6.71684
_cell_length_b     6.71684
_cell_length_c     8.11219
_cell_angle_alpha  65.54383
_cell_angle_beta   65.54383
_cell_angle_gamma  90.00000
_cell_volume       296.70269
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Ca1 Ca 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.67366 0.12500 0.25000 1.00000
  Te2 Te 0.07634 0.62500 0.25000 1.00000
  Te3 Te 0.37500 0.32634 0.75000 1.00000
  Te4 Te 0.87500 0.92366 0.75000 1.00000
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