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ErSeF

Alexandria ALEX

Alex-ID: agm002149342 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
ErSeF
Alex-ID
agm002149342
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
249.61
ų
Cell a
5.6666
Å
Cell b
5.7768
Å
Cell c
7.6252
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSeF
F
4.00 · 33.3%
Se
4.00 · 33.3%
Er
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1034
eV/atom
Formation energy
-2.9399
eV/atom
Corrected total energy
-73.1743
eV
Raw total energy
-73.1743
eV

Electronic Structure

Indirect band gap
1.7626
eV
Direct band gap
1.8075
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_55_spg62

Decomposition

Er2Se3 ErF3

Computed at

2018-06-12 18:26:04

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: agm002149342).

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 agm002149342
data_agm002149342
_cell_length_a     5.66661
_cell_length_b     5.77683
_cell_length_c     7.62519
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.61099
_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
  F1 F 0.25000 0.86886 0.54134 1.00000
  F2 F 0.25000 0.63114 0.04134 1.00000
  F3 F 0.75000 0.13114 0.45866 1.00000
  F4 F 0.75000 0.36886 0.95866 1.00000
  Se1 Se 0.75000 0.61849 0.32736 1.00000
  Se2 Se 0.25000 0.11849 0.17264 1.00000
  Se3 Se 0.75000 0.88151 0.82736 1.00000
  Se4 Se 0.25000 0.38151 0.67264 1.00000
  Er1 Er 0.25000 0.86646 0.82335 1.00000
  Er2 Er 0.75000 0.36646 0.67665 1.00000
  Er3 Er 0.75000 0.13354 0.17665 1.00000
  Er4 Er 0.25000 0.63354 0.32335 1.00000
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