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CaSiTeAuSe

Alexandria ALEX

Alex-ID: agm002020667 · Space group: Cm (#8)

Basic Information

Formula
CaSiTeAuSe
Alex-ID
agm002020667
Elements
5
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
280.27
ų
Cell a
6.9145
Å
Cell b
4.1223
Å
Cell c
10.4759
Å
α angle
90.00
°
β angle
110.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSiTeAuSe
Ca
2.00 · 20.0%
Si
2.00 · 20.0%
Te
2.00 · 20.0%
Au
2.00 · 20.0%
Se
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1622
eV/atom
Formation energy
-0.6891
eV/atom
Corrected total energy
-41.5602
eV
Raw total energy
-41.5602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
2.5233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDE_637_spg8

Decomposition

TeAu CaSe Si

Computed at

2021-11-13 07:43:33.320419

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: agm002020667).

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 agm002020667
data_agm002020667
_cell_length_a     6.91448
_cell_length_b     4.12228
_cell_length_c     10.47593
_cell_angle_alpha  90.00000
_cell_angle_beta   110.18175
_cell_angle_gamma  90.00000
_cell_volume       280.26671
_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 0.78300 0.00000 0.60474 1.00000
  Ca2 Ca 0.78300 0.50000 0.10474 1.00000
  Si1 Si 0.42723 0.00000 0.32381 1.00000
  Si2 Si 0.42723 0.50000 0.82381 1.00000
  Te1 Te 0.13462 0.00000 0.09845 1.00000
  Te2 Te 0.13462 0.50000 0.59845 1.00000
  Au1 Au 0.37443 0.00000 0.93141 1.00000
  Au2 Au 0.37443 0.50000 0.43141 1.00000
  Se1 Se 0.74531 0.00000 0.29532 1.00000
  Se2 Se 0.74531 0.50000 0.79532 1.00000
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