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CsBa

Alexandria ALEX

Alex-ID: agm001923906 · Space group: Pmmn (#59)

Basic Information

Formula
CsBa
Alex-ID
agm001923906
Elements
2
Sites
4
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
332.95
ų
Cell a
4.8201
Å
Cell b
10.5661
Å
Cell c
6.5375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBa
Cs
2.00 · 50.0%
Ba
2.00 · 50.0%

Energy & Stability

Energy above hull
0.1367
eV/atom
Formation energy
0.1367
eV/atom
Corrected total energy
-5.0116
eV
Raw total energy
-5.0116
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.7972
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_31_spg129

Decomposition

Ba Cs

Computed at

2021-09-03 19:51:46

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: agm001923906).

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 agm001923906
data_agm001923906
_cell_length_a     4.82009
_cell_length_b     10.56613
_cell_length_c     6.53746
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.93158
_cell_volume       332.95042
_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 0.25088 0.63995 0.25000 1.00000
  Cs2 Cs 0.74912 0.36005 0.75000 1.00000
  Ba1 Ba 0.24953 0.09460 0.25000 1.00000
  Ba2 Ba 0.75047 0.90540 0.75000 1.00000
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