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CaAuSe2

Alexandria ALEX

Alex-ID: agm002812460 · Space group: I-42d (#122)

Basic Information

Formula
CaAuSe2
Alex-ID
agm002812460
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
238.99
ų
Cell a
5.7168
Å
Cell b
5.7168
Å
Cell c
8.3555
Å
α angle
70.00
°
β angle
70.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAuSe2
Ca
2.00 · 25.0%
Au
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.3438
eV/atom
Formation energy
-0.7182
eV/atom
Corrected total energy
-30.2670
eV
Raw total energy
-30.2670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

AuSe CaSe

Computed at

2015-03-23 22:46:54

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: agm002812460).

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 agm002812460
data_agm002812460
_cell_length_a     5.71682
_cell_length_b     5.71682
_cell_length_c     8.35555
_cell_angle_alpha  69.99528
_cell_angle_beta   69.99528
_cell_angle_gamma  90.00000
_cell_volume       238.99083
_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 0.00000 1.00000
  Ca2 Ca 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.66832 0.12500 0.25000 1.00000
  Se2 Se 0.08168 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.33168 0.75000 1.00000
  Se4 Se 0.87500 0.91832 0.75000 1.00000
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