Navigation

HEAS Data Platform · Materials Science Database

Ba(Ag2Se)4

Alexandria ALEX

Alex-ID: agm098070977 · Space group: Pm (#6)

Basic Information

Formula
Ba(Ag2Se)4
Alex-ID
agm098070977
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
330.21
ų
Cell a
4.8235
Å
Cell b
10.3053
Å
Cell c
7.6795
Å
α angle
59.89
°
β angle
90.02
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ag2Se)4
Ba
1.00 · 7.7%
Ag
8.00 · 61.5%
Se
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-0.2872
eV/atom
Corrected total energy
-42.4290
eV
Raw total energy
-42.4290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3361
eV
DOS at Fermi level
1.3196
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1463_spg6

Decomposition

Ba(AgSe)2 Ag2Se Ag

Computed at

2025-06-22 12:49:13

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: agm098070977).

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 agm098070977
data_agm098070977
_cell_length_a     4.82354
_cell_length_b     10.30533
_cell_length_c     7.67945
_cell_angle_alpha  59.88569
_cell_angle_beta   90.01931
_cell_angle_gamma  90.13014
_cell_volume       330.20687
_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 0.65592 0.12519 0.94469 1.00000
  Ag1 Ag 0.15363 0.39984 0.15596 1.00000
  Ag2 Ag 0.15691 0.61472 0.30253 1.00000
  Ag3 Ag 0.65151 0.70823 0.66057 1.00000
  Ag4 Ag 0.15350 0.07910 0.52602 1.00000
  Ag5 Ag 0.15208 0.84113 0.41982 1.00000
  Ag6 Ag 0.65457 0.29447 0.40368 1.00000
  Ag7 Ag 0.15117 0.52899 0.72248 1.00000
  Ag8 Ag 0.15209 0.74620 0.84009 1.00000
  Se1 Se 0.15491 0.89288 0.03134 1.00000
  Se2 Se 0.65344 0.43014 0.98325 1.00000
  Se3 Se 0.15665 0.33163 0.57944 1.00000
  Se4 Se 0.65361 0.00749 0.43013 1.00000
Get direct link