Ba(InSe2)2

Alexandria ALEX

Alex-ID: agm003282953 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula

Ba(InSe2)2

Alex-ID

agm003282953

Elements

Sites

Space group

Fddd (#70)

Crystal system

orthorhombic

Volume

1,843.70

Å³

Cell a

13.3800

Cell b

13.3800

Cell c

13.5454

α angle

105.21

β angle

105.21

γ angle

117.95

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba(InSe2)2

8.00 · 14.3%

16.00 · 28.6%

32.00 · 57.1%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-1.0305

eV/atom

Corrected total energy

-229.1043

Raw total energy

-229.1043

Electronic Structure

Indirect band gap

1.6921

Direct band gap

1.6921

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4_245_spg70

Decomposition

Ba(InSe2)2

Computed at

2022-05-20 09:42:36.636621

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: agm003282953).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm003282953
data_agm003282953
_cell_length_a     13.38003
_cell_length_b     13.38003
_cell_length_c     13.54540
_cell_angle_alpha  105.21250
_cell_angle_beta   105.21250
_cell_angle_gamma  117.95087
_cell_volume       1843.69984
_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 0.49789 0.99789 0.99579 1.00000
  Ba2 Ba 0.00211 0.50211 0.00421 1.00000
  Ba3 Ba 0.75211 0.75211 0.50421 1.00000
  Ba4 Ba 0.24789 0.24789 0.49579 1.00000
  Ba5 Ba 0.25000 0.75000 0.50000 1.00000
  Ba6 Ba 0.00000 0.00000 0.00000 1.00000
  Ba7 Ba 0.75000 0.25000 0.50000 1.00000
  Ba8 Ba 0.50000 0.50000 0.00000 1.00000
  In1 In 0.59196 0.73350 0.74965 1.00000
  In2 In 0.98385 0.84231 0.25035 1.00000
  In3 In 0.26650 0.40804 0.25035 1.00000
  In4 In 0.15769 0.01615 0.74965 1.00000
  In5 In 0.65804 0.01650 0.75035 1.00000
  In6 In 0.26615 0.90769 0.24965 1.00000
  In7 In 0.98350 0.34196 0.24965 1.00000
  In8 In 0.09231 0.73385 0.75035 1.00000
  In9 In 0.23676 0.51129 0.74898 1.00000
  In10 In 0.76232 0.48778 0.25102 1.00000
  In11 In 0.48871 0.76324 0.25102 1.00000
  In12 In 0.51222 0.23768 0.74898 1.00000
  In13 In 0.01324 0.23871 0.75102 1.00000
  In14 In 0.48768 0.26222 0.24898 1.00000
  In15 In 0.76129 0.98676 0.24898 1.00000
  In16 In 0.73778 0.51232 0.75102 1.00000
  Se1 Se 0.30783 0.22624 0.74770 1.00000
  Se2 Se 0.47854 0.56013 0.25230 1.00000
  Se3 Se 0.77376 0.69217 0.25230 1.00000
  Se4 Se 0.43987 0.52146 0.74770 1.00000
  Se5 Se 0.94217 0.52376 0.75230 1.00000
  Se6 Se 0.77146 0.18987 0.24770 1.00000
  Se7 Se 0.47624 0.05783 0.24770 1.00000
  Se8 Se 0.81013 0.22854 0.75230 1.00000
  Se9 Se 0.96547 0.02812 0.75231 1.00000
  Se10 Se 0.27580 0.21316 0.24769 1.00000
  Se11 Se 0.97188 0.03453 0.24769 1.00000
  Se12 Se 0.78684 0.72420 0.75231 1.00000
  Se13 Se 0.28453 0.72188 0.74769 1.00000
  Se14 Se 0.97420 0.53684 0.25231 1.00000
  Se15 Se 0.27812 0.71547 0.25231 1.00000
  Se16 Se 0.46316 0.02580 0.74769 1.00000
  Se17 Se 0.21201 0.96198 0.42188 1.00000
  Se18 Se 0.54010 0.79012 0.57812 1.00000
  Se19 Se 0.03802 0.78799 0.57812 1.00000
  Se20 Se 0.20988 0.45990 0.42188 1.00000
  Se21 Se 0.03799 0.78802 0.07812 1.00000
  Se22 Se 0.70990 0.95988 0.92188 1.00000
  Se23 Se 0.21198 0.96201 0.92188 1.00000
  Se24 Se 0.04012 0.29010 0.07812 1.00000
  Se25 Se 0.54092 0.29032 0.07883 1.00000
  Se26 Se 0.21149 0.46209 0.92117 1.00000
  Se27 Se 0.70968 0.45908 0.92117 1.00000
  Se28 Se 0.53791 0.78851 0.07883 1.00000
  Se29 Se 0.70908 0.45968 0.42117 1.00000
  Se30 Se 0.03851 0.28791 0.57883 1.00000
  Se31 Se 0.54032 0.29092 0.57883 1.00000
  Se32 Se 0.71209 0.96149 0.42117 1.00000

Get direct link