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Cs(Ba2Ca)4

Alexandria ALEX

Alex-ID: agm097767657 · Space group: P1 (#1)

Basic Information

Formula
Cs(Ba2Ca)4
Alex-ID
agm097767657
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
753.02
ų
Cell a
4.2311
Å
Cell b
14.7242
Å
Cell c
14.2308
Å
α angle
59.13
°
β angle
84.55
°
γ angle
81.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ba2Ca)4
Cs
1.00 · 7.7%
Ba
8.00 · 61.5%
Ca
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0743
eV/atom
Formation energy
0.0743
eV/atom
Corrected total energy
-23.2806
eV
Raw total energy
-23.2806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1349_spg6

Decomposition

Cs Ba Ca

Computed at

2025-06-20 22:28:27

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: agm097767657).

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 agm097767657
data_agm097767657
_cell_length_a     4.23109
_cell_length_b     14.72424
_cell_length_c     14.23083
_cell_angle_alpha  59.12773
_cell_angle_beta   84.54710
_cell_angle_gamma  81.85088
_cell_volume       753.01627
_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 0.13661 0.06710 0.86012 1.00000
  Ba1 Ba 0.13475 0.24078 0.28954 1.00000
  Ba2 Ba 0.33249 0.54264 0.22631 1.00000
  Ba3 Ba 0.44799 0.69490 0.67265 1.00000
  Ba4 Ba 0.54371 0.00554 0.59217 1.00000
  Ba5 Ba 0.55998 0.83388 0.18286 1.00000
  Ba6 Ba 0.72262 0.32398 0.53318 1.00000
  Ba7 Ba 0.24682 0.38564 0.78953 1.00000
  Ba8 Ba 0.96329 0.75345 0.91584 1.00000
  Ca1 Ca 0.68253 0.15110 0.09543 1.00000
  Ca2 Ca 0.69965 0.46243 0.99693 1.00000
  Ca3 Ca 0.99375 0.61132 0.46782 1.00000
  Ca4 Ca 0.03580 0.92722 0.37764 1.00000
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