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Y3(ErSe2)2

Alexandria ALEX

Alex-ID: agm005692862 · Space group: P-3m1 (#164)

Basic Information

Formula
Y3(ErSe2)2
Alex-ID
agm005692862
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
227.02
ų
Cell a
3.9638
Å
Cell b
3.9638
Å
Cell c
16.6820
Å
α angle
90.01
°
β angle
89.99
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3(ErSe2)2
Y
3.00 · 33.3%
Er
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-1.5351
eV/atom
Corrected total energy
-56.2935
eV
Raw total energy
-56.2935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9015
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

YErSe2 Y4ErSe5 Er

Computed at

2023-06-30 21:28:20.496286

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: agm005692862).

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 agm005692862
data_agm005692862
_cell_length_a     3.96383
_cell_length_b     3.96383
_cell_length_c     16.68203
_cell_angle_alpha  90.01490
_cell_angle_beta   89.98510
_cell_angle_gamma  119.98845
_cell_volume       227.01830
_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 0.66609 0.33391 0.41644 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.33391 0.66609 0.58356 1.00000
  Er1 Er 0.66711 0.33289 0.79243 1.00000
  Er2 Er 0.33289 0.66711 0.20757 1.00000
  Se1 Se 0.33358 0.66642 0.89433 1.00000
  Se2 Se 0.99943 0.00057 0.30753 1.00000
  Se3 Se 0.00057 0.99943 0.69247 1.00000
  Se4 Se 0.66642 0.33358 0.10567 1.00000
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