Eu(SbSe2)2

Alexandria ALEX

Alex-ID: agm005261010 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Eu(SbSe2)2

Alex-ID

agm005261010

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

793.95

Å³

Cell a

4.1267

Cell b

12.7564

Cell c

15.0821

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Eu(SbSe2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0418

eV/atom

Formation energy

-0.7310

eV/atom

Corrected total energy

-150.3938

Raw total energy

-150.3938

Electronic Structure

Indirect band gap

0.0439

Direct band gap

0.0439

DOS at Fermi level

82.0805

Total magnetisation

27.9981

μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

Sb2Se3 EuSe

Computed at

2023-05-12 07:48:15.151240

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: agm005261010).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005261010
data_agm005261010
_cell_length_a     4.12671
_cell_length_b     12.75643
_cell_length_c     15.08210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       793.95410
_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 0.75000 0.76535 0.67170 1.00000
  Eu2 Eu 0.75000 0.26535 0.82830 1.00000
  Eu3 Eu 0.25000 0.23465 0.32830 1.00000
  Eu4 Eu 0.25000 0.73465 0.17170 1.00000
  Sb1 Sb 0.75000 0.91538 0.40392 1.00000
  Sb2 Sb 0.75000 0.41538 0.09608 1.00000
  Sb3 Sb 0.25000 0.08462 0.59608 1.00000
  Sb4 Sb 0.25000 0.58462 0.90392 1.00000
  Sb5 Sb 0.75000 0.94610 0.88812 1.00000
  Sb6 Sb 0.75000 0.44610 0.61188 1.00000
  Sb7 Sb 0.25000 0.05390 0.11188 1.00000
  Sb8 Sb 0.25000 0.55390 0.38812 1.00000
  Se1 Se 0.75000 0.62211 0.04790 1.00000
  Se2 Se 0.75000 0.12211 0.45210 1.00000
  Se3 Se 0.25000 0.37789 0.95210 1.00000
  Se4 Se 0.25000 0.87789 0.54790 1.00000
  Se5 Se 0.75000 0.69480 0.32450 1.00000
  Se6 Se 0.75000 0.19480 0.17550 1.00000
  Se7 Se 0.25000 0.30520 0.67550 1.00000
  Se8 Se 0.25000 0.80520 0.82450 1.00000
  Se9 Se 0.75000 0.89659 0.07483 1.00000
  Se10 Se 0.75000 0.39659 0.42517 1.00000
  Se11 Se 0.25000 0.10341 0.92517 1.00000
  Se12 Se 0.25000 0.60341 0.57483 1.00000
  Se13 Se 0.75000 0.04824 0.71681 1.00000
  Se14 Se 0.75000 0.54824 0.78319 1.00000
  Se15 Se 0.25000 0.95176 0.28319 1.00000
  Se16 Se 0.25000 0.45176 0.21681 1.00000

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