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Ca2YbYSe4

Alexandria ALEX

Alex-ID: agm078440407 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ca2YbYSe4
Alex-ID
agm078440407
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
203.27
ų
Cell a
7.1949
Å
Cell b
4.1472
Å
Cell c
7.2177
Å
α angle
90.00
°
β angle
109.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2YbYSe4
Ca
2.00 · 25.0%
Yb
1.00 · 12.5%
Y
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.9497
eV/atom
Corrected total energy
-41.5532
eV
Raw total energy
-41.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6924
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

CaY3Se4 YbSe CaSe

Computed at

2025-03-02 07:09:41

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: agm078440407).

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 agm078440407
data_agm078440407
_cell_length_a     7.19487
_cell_length_b     4.14720
_cell_length_c     7.21766
_cell_angle_alpha  90.00000
_cell_angle_beta   109.29500
_cell_angle_gamma  90.00000
_cell_volume       203.26763
_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 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Yb1 Yb 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.24913 0.00000 0.75376 1.00000
  Se2 Se 0.75087 0.00000 0.24624 1.00000
  Se3 Se 0.75313 0.50000 0.75479 1.00000
  Se4 Se 0.24687 0.50000 0.24521 1.00000
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