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BaErInSe4

Alexandria ALEX

Alex-ID: agm005053258 · Space group: P2_1/m (#11)

Basic Information

Formula
BaErInSe4
Alex-ID
agm005053258
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
432.13
ų
Cell a
7.0632
Å
Cell b
7.2727
Å
Cell c
8.7941
Å
α angle
90.00
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaErInSe4
Ba
2.00 · 14.3%
Er
2.00 · 14.3%
In
2.00 · 14.3%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-1.3582
eV/atom
Corrected total energy
-65.4499
eV
Raw total energy
-65.4499
eV

Electronic Structure

Indirect band gap
1.4260
eV
Direct band gap
1.4407
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_608_spg11

Decomposition

Ba(ErSe2)2 Ba(InSe2)2

Computed at

2022-07-16 12:34:43.615264

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: agm005053258).

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 agm005053258
data_agm005053258
_cell_length_a     7.06319
_cell_length_b     7.27270
_cell_length_c     8.79407
_cell_angle_alpha  90.00000
_cell_angle_beta   106.94387
_cell_angle_gamma  90.00000
_cell_volume       432.12797
_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
  Ba1 Ba 0.76941 0.75000 0.94994 1.00000
  Ba2 Ba 0.23059 0.25000 0.05006 1.00000
  Er1 Er 0.78657 0.75000 0.44582 1.00000
  Er2 Er 0.21343 0.25000 0.55418 1.00000
  In1 In 0.24369 0.75000 0.33441 1.00000
  In2 In 0.75631 0.25000 0.66559 1.00000
  Se1 Se 0.01977 0.51390 0.71448 1.00000
  Se2 Se 0.98023 0.01390 0.28552 1.00000
  Se3 Se 0.98023 0.48610 0.28552 1.00000
  Se4 Se 0.01977 0.98610 0.71448 1.00000
  Se5 Se 0.45640 0.75000 0.14424 1.00000
  Se6 Se 0.54360 0.25000 0.85576 1.00000
  Se7 Se 0.49527 0.75000 0.60632 1.00000
  Se8 Se 0.50473 0.25000 0.39368 1.00000
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