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CsBa3Ag5

Alexandria ALEX

Alex-ID: agm072648992 · Space group: P1 (#1)

Basic Information

Formula
CsBa3Ag5
Alex-ID
agm072648992
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.66
ų
Cell a
6.6153
Å
Cell b
6.8845
Å
Cell c
8.5969
Å
α angle
116.46
°
β angle
94.63
°
γ angle
102.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa3Ag5
Cs
1.00 · 11.1%
Ba
3.00 · 33.3%
Ag
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1285
eV/atom
Formation energy
-0.1197
eV/atom
Corrected total energy
-21.9585
eV
Raw total energy
-21.9585
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0396
eV
DOS at Fermi level
5.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1100_spg1

Decomposition

BaAg2 Cs BaAg

Computed at

2024-09-23 11:25:50.605057

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: agm072648992).

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 agm072648992
data_agm072648992
_cell_length_a     6.61530
_cell_length_b     6.88453
_cell_length_c     8.59694
_cell_angle_alpha  116.46377
_cell_angle_beta   94.63093
_cell_angle_gamma  102.71863
_cell_volume       334.65821
_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
  Cs1 Cs 0.07005 0.99355 0.05707 1.00000
  Ba1 Ba 0.69680 0.38937 0.44862 1.00000
  Ba2 Ba 0.32942 0.86972 0.56263 1.00000
  Ba3 Ba 0.46169 0.57820 0.00027 1.00000
  Ag1 Ag 0.60811 0.12167 0.98469 1.00000
  Ag2 Ag 0.18279 0.33396 0.57294 1.00000
  Ag3 Ag 0.82424 0.90626 0.42826 1.00000
  Ag4 Ag 0.95221 0.53843 0.16312 1.00000
  Ag5 Ag 0.87466 0.26874 0.78280 1.00000
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