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BaAgSe

Alexandria ALEX

Alex-ID: agm002018308 · Space group: P2_1/m (#11)

Basic Information

Formula
BaAgSe
Alex-ID
agm002018308
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
206.10
ų
Cell a
4.7023
Å
Cell b
4.5492
Å
Cell c
9.6390
Å
α angle
90.00
°
β angle
91.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAgSe
Ba
2.00 · 33.3%
Ag
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2971
eV/atom
Formation energy
-1.0686
eV/atom
Corrected total energy
-22.9406
eV
Raw total energy
-22.9406
eV

Electronic Structure

Indirect band gap
0.0985
eV
Direct band gap
0.6206
eV
DOS at Fermi level
0.6828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4728_spg6

Decomposition

Ag BaSe

Computed at

2021-11-13 05:48:48.143816

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: agm002018308).

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 agm002018308
data_agm002018308
_cell_length_a     4.70232
_cell_length_b     4.54915
_cell_length_c     9.63905
_cell_angle_alpha  90.00000
_cell_angle_beta   91.73935
_cell_angle_gamma  90.00000
_cell_volume       206.09912
_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 0.75915 0.25000 0.68651 1.00000
  Ba2 Ba 0.24085 0.75000 0.31349 1.00000
  Ag1 Ag 0.60413 0.25000 0.07244 1.00000
  Ag2 Ag 0.39587 0.75000 0.92756 1.00000
  Se1 Se 0.74796 0.25000 0.34397 1.00000
  Se2 Se 0.25204 0.75000 0.65603 1.00000
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