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BaZr(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787638 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
BaZr(CuSe2)2
Alex-ID
agm004787638
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
222.23
ų
Cell a
6.4335
Å
Cell b
6.7109
Å
Cell c
6.7109
Å
α angle
72.53
°
β angle
61.36
°
γ angle
61.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaZr(CuSe2)2
Ba
1.00 · 12.5%
Zr
1.00 · 12.5%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
-0.9823
eV/atom
Corrected total energy
-40.6117
eV
Raw total energy
-40.6117
eV

Electronic Structure

Indirect band gap
1.2965
eV
Direct band gap
1.2965
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_10_spg23

Decomposition

Ba4ZrSe6 Cu3Se2 ZrCu2Se3 Cu

Computed at

2022-07-13 14:33:51.387029

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: agm004787638).

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 agm004787638
data_agm004787638
_cell_length_a     6.43346
_cell_length_b     6.71088
_cell_length_c     6.71088
_cell_angle_alpha  72.53205
_cell_angle_beta   61.35834
_cell_angle_gamma  61.35834
_cell_volume       222.23309
_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 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.14300 0.35700 0.35700 1.00000
  Cu2 Cu 0.85700 0.64300 0.64300 1.00000
  Se1 Se 0.45451 0.13759 0.50654 1.00000
  Se2 Se 0.09865 0.86241 0.49346 1.00000
  Se3 Se 0.90135 0.50654 0.13759 1.00000
  Se4 Se 0.54549 0.49346 0.86241 1.00000
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