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Ba2La(Cu2Se3)2

Alexandria ALEX

Alex-ID: agm020055503 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Ba2La(Cu2Se3)2
Alex-ID
agm020055503
Elements
4
Sites
26
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
642.03
ų
Cell a
7.3618
Å
Cell b
10.0623
Å
Cell c
9.1018
Å
α angle
90.00
°
β angle
107.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2La(Cu2Se3)2
Ba
4.00 · 15.4%
La
2.00 · 7.7%
Cu
8.00 · 30.8%
Se
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-1.0810
eV/atom
Corrected total energy
-120.8188
eV
Raw total energy
-120.8188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
18.1224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4D6_18_spg14

Decomposition

BaCuSe2 BaLaCuSe3 Cu3Se2 Cu

Computed at

2025-02-27 05:23:12

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: agm020055503).

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 agm020055503
data_agm020055503
_cell_length_a     7.36181
_cell_length_b     10.06235
_cell_length_c     9.10181
_cell_angle_alpha  90.00000
_cell_angle_beta   107.78106
_cell_angle_gamma  90.00000
_cell_volume       642.02765
_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 0.51934 0.73555 0.62742 1.00000
  Ba2 Ba 0.48066 0.23555 0.87258 1.00000
  Ba3 Ba 0.48066 0.26445 0.37258 1.00000
  Ba4 Ba 0.51934 0.76445 0.12742 1.00000
  La1 La 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.99878 0.99802 0.85688 1.00000
  Cu2 Cu 0.00122 0.49802 0.64312 1.00000
  Cu3 Cu 0.00122 0.00198 0.14312 1.00000
  Cu4 Cu 0.99878 0.50198 0.35688 1.00000
  Cu5 Cu 0.07650 0.74529 0.76613 1.00000
  Cu6 Cu 0.92350 0.24529 0.73387 1.00000
  Cu7 Cu 0.92350 0.25471 0.23387 1.00000
  Cu8 Cu 0.07650 0.75471 0.26613 1.00000
  Se1 Se 0.10202 0.29186 0.52674 1.00000
  Se2 Se 0.89798 0.79186 0.97326 1.00000
  Se3 Se 0.89798 0.70814 0.47326 1.00000
  Se4 Se 0.10202 0.20814 0.02674 1.00000
  Se5 Se 0.29585 0.55593 0.84236 1.00000
  Se6 Se 0.70415 0.05593 0.65764 1.00000
  Se7 Se 0.70415 0.44407 0.15764 1.00000
  Se8 Se 0.29585 0.94407 0.34236 1.00000
  Se9 Se 0.29331 0.93601 0.80291 1.00000
  Se10 Se 0.70669 0.43601 0.69709 1.00000
  Se11 Se 0.70669 0.06399 0.19709 1.00000
  Se12 Se 0.29331 0.56399 0.30291 1.00000
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