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Ca3Y5Te8

Alexandria ALEX

Alex-ID: agm008977262 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Y5Te8
Alex-ID
agm008977262
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.06
ų
Cell a
8.8524
Å
Cell b
8.8524
Å
Cell c
8.8524
Å
α angle
59.51
°
β angle
59.51
°
γ angle
59.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Y5Te8
Ca
3.00 · 18.8%
Y
5.00 · 31.3%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-1.4284
eV/atom
Corrected total energy
-86.3093
eV
Raw total energy
-86.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

YTe CaTe

Computed at

2024-05-03 14:42:56.163759

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: agm008977262).

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 agm008977262
data_agm008977262
_cell_length_a     8.85239
_cell_length_b     8.85239
_cell_length_c     8.85239
_cell_angle_alpha  59.50920
_cell_angle_beta   59.50920
_cell_angle_gamma  59.50920
_cell_volume       485.05690
_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 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Y5 Y 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74816 0.24994 0.24994 1.00000
  Te2 Te 0.24994 0.74816 0.24994 1.00000
  Te3 Te 0.24994 0.24994 0.74816 1.00000
  Te4 Te 0.74870 0.74870 0.74870 1.00000
  Te5 Te 0.25184 0.75006 0.75006 1.00000
  Te6 Te 0.75006 0.25184 0.75006 1.00000
  Te7 Te 0.75006 0.75006 0.25184 1.00000
  Te8 Te 0.25130 0.25130 0.25130 1.00000
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