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Ca2YSe3

Alexandria ALEX

Alex-ID: agm017353072 · Space group: C2/c (#15)

Basic Information

Formula
Ca2YSe3
Alex-ID
agm017353072
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
304.57
ų
Cell a
7.2012
Å
Cell b
7.2012
Å
Cell c
7.1823
Å
α angle
80.34
°
β angle
99.66
°
γ angle
60.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YSe3
Ca
4.00 · 33.3%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-1.9228
eV/atom
Corrected total energy
-64.9510
eV
Raw total energy
-64.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

CaY3Se4 CaSe

Computed at

2025-04-15 04:19:33

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: agm017353072).

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 agm017353072
data_agm017353072
_cell_length_a     7.20123
_cell_length_b     7.20123
_cell_length_c     7.18233
_cell_angle_alpha  80.34171
_cell_angle_beta   99.65829
_cell_angle_gamma  60.19633
_cell_volume       304.57243
_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 0.08339 0.08339 0.75000 1.00000
  Ca2 Ca 0.75129 0.75129 0.75000 1.00000
  Ca3 Ca 0.91661 0.91661 0.25000 1.00000
  Ca4 Ca 0.24871 0.24871 0.25000 1.00000
  Y1 Y 0.41601 0.41601 0.75000 1.00000
  Y2 Y 0.58399 0.58399 0.25000 1.00000
  Se1 Se 0.82639 0.33698 0.99866 1.00000
  Se2 Se 0.66302 0.17361 0.49866 1.00000
  Se3 Se 0.50000 0.00000 0.00000 1.00000
  Se4 Se 0.17361 0.66302 0.00134 1.00000
  Se5 Se 0.00000 0.50000 0.50000 1.00000
  Se6 Se 0.33698 0.82639 0.50134 1.00000
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