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Ba2Cu(SeI)2

Alexandria ALEX

Alex-ID: agm024874785 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ba2Cu(SeI)2
Alex-ID
agm024874785
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
233.27
ų
Cell a
10.1393
Å
Cell b
10.1393
Å
Cell c
10.1393
Å
α angle
151.74
°
β angle
151.74
°
γ angle
40.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu(SeI)2
Ba
2.00 · 28.6%
Cu
1.00 · 14.3%
Se
2.00 · 28.6%
I
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.3746
eV/atom
Corrected total energy
-27.7089
eV
Raw total energy
-27.7089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5136
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

BaCuSe2 BaI2

Computed at

2025-04-18 01:08:50

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: agm024874785).

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 agm024874785
data_agm024874785
_cell_length_a     10.13929
_cell_length_b     10.13929
_cell_length_c     10.13929
_cell_angle_alpha  151.73605
_cell_angle_beta   151.73605
_cell_angle_gamma  40.39888
_cell_volume       233.26578
_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 0.61861 0.61861 0.00000 1.00000
  Ba2 Ba 0.38139 0.38139 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  I1 I 0.81465 0.81465 0.00000 1.00000
  I2 I 0.18535 0.18535 0.00000 1.00000
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