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Er4Se5

Alexandria ALEX

Alex-ID: agm010126992 · Space group: I4/m (#87)

Basic Information

Formula
Er4Se5
Alex-ID
agm010126992
Elements
2
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
228.92
ų
Cell a
6.9483
Å
Cell b
6.9483
Å
Cell c
6.9483
Å
α angle
99.69
°
β angle
99.69
°
γ angle
131.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Se5
Er
4.00 · 44.4%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.8308
eV/atom
Corrected total energy
-52.1814
eV
Raw total energy
-52.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2468
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_81_spg139

Decomposition

Er3Se4 Er5Se6

Computed at

2024-04-10 16:13:02.315836

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: agm010126992).

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 agm010126992
data_agm010126992
_cell_length_a     6.94829
_cell_length_b     6.94829
_cell_length_c     6.94829
_cell_angle_alpha  99.68989
_cell_angle_beta   99.68989
_cell_angle_gamma  131.55734
_cell_volume       228.92074
_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
  Er1 Er 0.40029 0.79691 0.19721 1.00000
  Er2 Er 0.20309 0.40029 0.60338 1.00000
  Er3 Er 0.79691 0.59971 0.39662 1.00000
  Er4 Er 0.59971 0.20309 0.80279 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.70341 0.90307 0.60648 1.00000
  Se3 Se 0.09693 0.70341 0.80034 1.00000
  Se4 Se 0.90307 0.29659 0.19966 1.00000
  Se5 Se 0.29659 0.09693 0.39352 1.00000
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