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YHo(ErSe2)2

Alexandria ALEX

Alex-ID: agm033463194 · Space group: Imma (#74)

Basic Information

Formula
YHo(ErSe2)2
Alex-ID
agm033463194
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
377.10
ų
Cell a
8.1095
Å
Cell b
8.1095
Å
Cell c
8.1095
Å
α angle
120.09
°
β angle
119.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YHo(ErSe2)2
Y
2.00 · 12.5%
Ho
2.00 · 12.5%
Er
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-1.7104
eV/atom
Corrected total energy
-95.6262
eV
Raw total energy
-95.6262
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6481
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

ABC2D4_972_spg15

Decomposition

HoEr4Se5 YErSe2 Ho4ErSe5

Computed at

2024-12-06 05:17:58

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: agm033463194).

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 agm033463194
data_agm033463194
_cell_length_a     8.10947
_cell_length_b     8.10947
_cell_length_c     8.10947
_cell_angle_alpha  120.08923
_cell_angle_beta   119.91121
_cell_angle_gamma  89.99969
_cell_volume       377.10267
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.50000 1.00000
  Er2 Er 0.50000 0.50000 0.00000 1.00000
  Er3 Er 0.50000 0.00000 0.00000 1.00000
  Er4 Er 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25172 0.25307 0.50134 1.00000
  Se2 Se 0.25172 0.75038 0.99866 1.00000
  Se3 Se 0.74828 0.24962 0.00134 1.00000
  Se4 Se 0.74828 0.74693 0.49866 1.00000
  Se5 Se 0.25279 0.74932 0.50347 1.00000
  Se6 Se 0.74586 0.74932 0.99653 1.00000
  Se7 Se 0.25414 0.25068 0.00347 1.00000
  Se8 Se 0.74721 0.25068 0.49653 1.00000
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