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ErSe

Alexandria ALEX

Alex-ID: agm010194331 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
ErSe
Alex-ID
agm010194331
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
187.50
ų
Cell a
3.9608
Å
Cell b
3.9608
Å
Cell c
13.8006
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSe
Er
4.00 · 50.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.6994
eV/atom
Corrected total energy
-45.8089
eV
Raw total energy
-45.8089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
2.7843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2076_spg166

Decomposition

ErSe

Computed at

2024-06-01 15:50:49.299028

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: agm010194331).

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 agm010194331
data_agm010194331
_cell_length_a     3.96079
_cell_length_b     3.96079
_cell_length_c     13.80062
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.49656
_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 0.33333 0.66667 0.88379 1.00000
  Er2 Er 0.66667 0.33333 0.11621 1.00000
  Er3 Er 0.66667 0.33333 0.38379 1.00000
  Er4 Er 0.33333 0.66667 0.61621 1.00000
  Se1 Se 0.33333 0.66667 0.25000 1.00000
  Se2 Se 0.66667 0.33333 0.75000 1.00000
  Se3 Se 0.00000 0.00000 0.50000 1.00000
  Se4 Se 0.00000 0.00000 0.00000 1.00000
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