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Ba2Y(CuSe2)2

Alexandria ALEX

Alex-ID: agm004563005 · Space group: C2/m (#12)

Basic Information

Formula
Ba2Y(CuSe2)2
Alex-ID
agm004563005
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.26
ų
Cell a
4.1496
Å
Cell b
7.6413
Å
Cell c
7.9892
Å
α angle
109.69
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Y(CuSe2)2
Ba
2.00 · 22.2%
Y
1.00 · 11.1%
Cu
2.00 · 22.2%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2316
eV/atom
Formation energy
-1.2739
eV/atom
Corrected total energy
-44.0560
eV
Raw total energy
-44.0560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1556
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

BaYCuSe3 BaSe Cu

Computed at

2022-06-19 12:39:43.656691

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: agm004563005).

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 agm004563005
data_agm004563005
_cell_length_a     4.14956
_cell_length_b     7.64127
_cell_length_c     7.98915
_cell_angle_alpha  109.68639
_cell_angle_beta   105.05224
_cell_angle_gamma  90.00000
_cell_volume       229.26088
_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 0.13518 0.57068 0.27036 1.00000
  Ba2 Ba 0.86482 0.42932 0.72964 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.68256 0.98929 0.36513 1.00000
  Cu2 Cu 0.31744 0.01071 0.63487 1.00000
  Se1 Se 0.19995 0.18716 0.39990 1.00000
  Se2 Se 0.80005 0.81284 0.60010 1.00000
  Se3 Se 0.52092 0.75334 0.04183 1.00000
  Se4 Se 0.47908 0.24666 0.95817 1.00000
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