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Y4ErSe5

Alexandria ALEX

Alex-ID: agm006088027 · Space group: I4/m (#87)

Basic Information

Formula
Y4ErSe5
Alex-ID
agm006088027
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
239.59
ų
Cell a
5.7785
Å
Cell b
7.0577
Å
Cell c
7.0577
Å
α angle
80.35
°
β angle
65.83
°
γ angle
65.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4ErSe5
Y
4.00 · 40.0%
Er
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.7472
eV/atom
Corrected total energy
-65.3401
eV
Raw total energy
-65.3401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9031
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_593_spg87

Decomposition

Y4ErSe5

Computed at

2023-10-18 03:18:00

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: agm006088027).

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 agm006088027
data_agm006088027
_cell_length_a     5.77847
_cell_length_b     7.05769
_cell_length_c     7.05769
_cell_angle_alpha  80.35244
_cell_angle_beta   65.83448
_cell_angle_gamma  65.83450
_cell_volume       239.59449
_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 0.40344 0.40007 0.79499 1.00000
  Y2 Y 0.80350 0.79499 0.59993 1.00000
  Y3 Y 0.19843 0.20501 0.40007 1.00000
  Y4 Y 0.59849 0.59993 0.20501 1.00000
  Er1 Er 0.00128 0.00000 1.00000 1.00000
  Se1 Se 0.90025 0.39666 0.80476 1.00000
  Se2 Se 0.29691 0.80476 0.60334 1.00000
  Se3 Se 0.70502 0.19524 0.39666 1.00000
  Se4 Se 0.10168 0.60334 0.19524 1.00000
  Se5 Se 0.50130 0.00000 1.00000 1.00000
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