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BaEr(CuSe2)2

Alexandria ALEX

Alex-ID: agm004787655 · Space group: I-42m (#121)

Basic Information

Formula
BaEr(CuSe2)2
Alex-ID
agm004787655
Elements
4
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
210.36
ų
Cell a
6.9766
Å
Cell b
6.5591
Å
Cell c
6.5591
Å
α angle
64.22
°
β angle
57.87
°
γ angle
57.87
°

Composition

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

Energy & Stability

Energy above hull
0.2031
eV/atom
Formation energy
-0.9997
eV/atom
Corrected total energy
-36.7658
eV
Raw total energy
-36.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3974
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

BaErCuSe3 CuSe

Computed at

2022-07-13 14:57:52.154197

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: agm004787655).

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 agm004787655
data_agm004787655
_cell_length_a     6.97665
_cell_length_b     6.55911
_cell_length_c     6.55911
_cell_angle_alpha  64.22120
_cell_angle_beta   57.87090
_cell_angle_gamma  57.87090
_cell_volume       210.35999
_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
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.24982 0.25018 0.25018 1.00000
  Cu2 Cu 0.75018 0.74982 0.74982 1.00000
  Se1 Se 0.48426 0.08452 0.51563 1.00000
  Se2 Se 0.08441 0.91548 0.48437 1.00000
  Se3 Se 0.91559 0.51563 0.08452 1.00000
  Se4 Se 0.51574 0.48437 0.91548 1.00000
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