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Ca3YTe4

Alexandria ALEX

Alex-ID: agm078244346 · Space group: C2/m (#12)

Basic Information

Formula
Ca3YTe4
Alex-ID
agm078244346
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
252.29
ų
Cell a
7.7572
Å
Cell b
7.7572
Å
Cell c
7.7478
Å
α angle
80.31
°
β angle
99.69
°
γ angle
146.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3YTe4
Ca
3.00 · 37.5%
Y
1.00 · 12.5%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-1.5560
eV/atom
Corrected total energy
-37.4841
eV
Raw total energy
-37.4841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1708
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_54_spg1

Decomposition

YTe CaTe

Computed at

2025-06-30 19:34:10

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: agm078244346).

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 agm078244346
data_agm078244346
_cell_length_a     7.75717
_cell_length_b     7.75717
_cell_length_c     7.74778
_cell_angle_alpha  80.30869
_cell_angle_beta   99.69131
_cell_angle_gamma  146.65320
_cell_volume       252.29153
_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 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.24800 0.75200 0.74947 1.00000
  Ca3 Ca 0.75200 0.24800 0.25053 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.37734 0.62266 0.12157 1.00000
  Te2 Te 0.12408 0.87592 0.36970 1.00000
  Te3 Te 0.87592 0.12408 0.63030 1.00000
  Te4 Te 0.62266 0.37734 0.87843 1.00000
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