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EuSbSe2F

Alexandria ALEX

Alex-ID: agm002149554 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
EuSbSe2F
Alex-ID
agm002149554
Elements
4
Sites
10
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
238.78
ų
Cell a
4.1181
Å
Cell b
4.1181
Å
Cell c
14.0801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
EuSbSe2F
Eu
2.00 · 20.0%
Sb
2.00 · 20.0%
Se
4.00 · 40.0%
F
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7883
eV/atom
Corrected total energy
-63.4802
eV
Raw total energy
-63.4802
eV

Electronic Structure

Indirect band gap
0.0057
eV
Direct band gap
0.0181
eV
DOS at Fermi level
32.5372
Total magnetisation
13.5995
μB

Additional Information

Prototype ID

ABCD2_19_spg129

Decomposition

EuSbSe2F

Computed at

2018-12-28 15:47:07

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: agm002149554).

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 agm002149554
data_agm002149554
_cell_length_a     4.11808
_cell_length_b     4.11808
_cell_length_c     14.08010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.77860
_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
  Eu1 Eu 0.25000 0.25000 0.60562 1.00000
  Eu2 Eu 0.75000 0.75000 0.39438 1.00000
  Sb1 Sb 0.25000 0.25000 0.12378 1.00000
  Sb2 Sb 0.75000 0.75000 0.87622 1.00000
  Se1 Se 0.75000 0.75000 0.68935 1.00000
  Se2 Se 0.75000 0.75000 0.11202 1.00000
  Se3 Se 0.25000 0.25000 0.88798 1.00000
  Se4 Se 0.25000 0.25000 0.31065 1.00000
  F1 F 0.75000 0.25000 0.50000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
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