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CeY2(ErSe2)3

Alexandria ALEX

Alex-ID: agm027412840 · Space group: C2/m (#12)

Basic Information

Formula
CeY2(ErSe2)3
Alex-ID
agm027412840
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.43
ų
Cell a
7.0634
Å
Cell b
7.0634
Å
Cell c
7.0920
Å
α angle
80.42
°
β angle
99.58
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeY2(ErSe2)3
Ce
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-1.7406
eV/atom
Corrected total energy
-74.3788
eV
Raw total energy
-74.3788
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
10.8010
Total magnetisation
-0.9055
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

YErSe2 Ce2ErSe3 ErSe

Computed at

2025-01-16 05:25:46

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: agm027412840).

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 agm027412840
data_agm027412840
_cell_length_a     7.06343
_cell_length_b     7.06343
_cell_length_c     7.09200
_cell_angle_alpha  80.42362
_cell_angle_beta   99.57638
_cell_angle_gamma  59.84314
_cell_volume       288.42750
_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
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33271 0.33271 0.00000 1.00000
  Y2 Y 0.66729 0.66729 0.00000 1.00000
  Er1 Er 0.16613 0.16613 0.50000 1.00000
  Er2 Er 0.83387 0.83387 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.42441 0.91382 0.25817 1.00000
  Se2 Se 0.25288 0.74712 0.74258 1.00000
  Se3 Se 0.57559 0.08618 0.74183 1.00000
  Se4 Se 0.08618 0.57559 0.25817 1.00000
  Se5 Se 0.74712 0.25288 0.25742 1.00000
  Se6 Se 0.91382 0.42441 0.74183 1.00000
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