Eu(BiSe2)2

Alexandria ALEX

Alex-ID: agm005240304 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula

Eu(BiSe2)2

Alex-ID

agm005240304

Elements

Sites

Space group

Pnma (#62)

Crystal system

orthorhombic

Volume

831.76

Å³

Cell a

4.2054

Cell b

12.9519

Cell c

15.2707

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Eu(BiSe2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

Energy & Stability

Energy above hull

0.0289

eV/atom

Formation energy

-0.8327

eV/atom

Corrected total energy

-151.3102

Raw total energy

-151.3102

Electronic Structure

Indirect band gap

0.1394

Direct band gap

0.1394

DOS at Fermi level

76.0457

Total magnetisation

28.0231

μB

Additional Information

Prototype ID

AB2C4_7_spg62

Decomposition

Bi2Se3 EuSe

Computed at

2023-05-12 07:29:29.511344

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: agm005240304).

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 agm005240304
data_agm005240304
_cell_length_a     4.20538
_cell_length_b     12.95189
_cell_length_c     15.27068
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       831.75843
_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 0.76101 0.66878 1.00000
  Eu2 Eu 0.75000 0.26101 0.83122 1.00000
  Eu3 Eu 0.25000 0.23899 0.33122 1.00000
  Eu4 Eu 0.25000 0.73899 0.16878 1.00000
  Bi1 Bi 0.75000 0.91143 0.40493 1.00000
  Bi2 Bi 0.75000 0.41143 0.09507 1.00000
  Bi3 Bi 0.25000 0.08857 0.59507 1.00000
  Bi4 Bi 0.25000 0.58857 0.90493 1.00000
  Bi5 Bi 0.75000 0.94373 0.88701 1.00000
  Bi6 Bi 0.75000 0.44373 0.61299 1.00000
  Bi7 Bi 0.25000 0.05627 0.11299 1.00000
  Bi8 Bi 0.25000 0.55627 0.38701 1.00000
  Se1 Se 0.75000 0.62575 0.04821 1.00000
  Se2 Se 0.75000 0.12575 0.45179 1.00000
  Se3 Se 0.25000 0.37425 0.95179 1.00000
  Se4 Se 0.25000 0.87425 0.54821 1.00000
  Se5 Se 0.75000 0.69729 0.31915 1.00000
  Se6 Se 0.75000 0.19729 0.18085 1.00000
  Se7 Se 0.25000 0.30271 0.68085 1.00000
  Se8 Se 0.25000 0.80271 0.81915 1.00000
  Se9 Se 0.75000 0.89766 0.07641 1.00000
  Se10 Se 0.75000 0.39766 0.42359 1.00000
  Se11 Se 0.25000 0.10234 0.92359 1.00000
  Se12 Se 0.25000 0.60234 0.57641 1.00000
  Se13 Se 0.75000 0.05199 0.71812 1.00000
  Se14 Se 0.75000 0.55199 0.78188 1.00000
  Se15 Se 0.25000 0.94801 0.28188 1.00000
  Se16 Se 0.25000 0.44801 0.21812 1.00000

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