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Ca2DyTe3

Alexandria ALEX

Alex-ID: agm005651368 · Space group: C2/m (#12)

Basic Information

Formula
Ca2DyTe3
Alex-ID
agm005651368
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.51
ų
Cell a
7.6894
Å
Cell b
7.6894
Å
Cell c
7.7297
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyTe3
Ca
4.00 · 33.3%
Dy
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0263
eV/atom
Formation energy
-1.5122
eV/atom
Corrected total energy
-54.2120
eV
Raw total energy
-54.2119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
3.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

DyTe CaTe

Computed at

2023-08-07 06:34:57.288823

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: agm005651368).

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 agm005651368
data_agm005651368
_cell_length_a     7.68942
_cell_length_b     7.68942
_cell_length_c     7.72970
_cell_angle_alpha  99.52469
_cell_angle_beta   99.52470
_cell_angle_gamma  119.99901
_cell_volume       373.50564
_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 0.83334 0.16666 0.50000 1.00000
  Ca2 Ca 0.33333 0.66667 0.00000 1.00000
  Ca3 Ca 0.16795 0.83205 0.50000 1.00000
  Ca4 Ca 0.49872 0.50128 0.50000 1.00000
  Dy1 Dy 0.00001 0.99999 1.00000 1.00000
  Dy2 Dy 0.66666 0.33334 0.00000 1.00000
  Te1 Te 0.58874 0.92207 0.75532 1.00000
  Te2 Te 0.07793 0.41126 0.24468 1.00000
  Te3 Te 0.91434 0.58461 0.75420 1.00000
  Te4 Te 0.25128 0.24767 0.75420 1.00000
  Te5 Te 0.41539 0.08566 0.24580 1.00000
  Te6 Te 0.75233 0.74872 0.24580 1.00000
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