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CsBaRu2

Alexandria ALEX

Alex-ID: agm002880903 · Space group: I-42d (#122)

Basic Information

Formula
CsBaRu2
Alex-ID
agm002880903
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
251.15
ų
Cell a
4.9636
Å
Cell b
4.9636
Å
Cell c
10.7809
Å
α angle
76.69
°
β angle
76.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBaRu2
Cs
2.00 · 25.0%
Ru
4.00 · 50.0%
Ba
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4245
eV/atom
Formation energy
1.4245
eV/atom
Corrected total energy
-31.2656
eV
Raw total energy
-31.2656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7552
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC2_139_spg141

Decomposition

Cs Ba Ru

Computed at

2023-03-26 16:41:45.275762

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: agm002880903).

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 agm002880903
data_agm002880903
_cell_length_a     4.96363
_cell_length_b     4.96363
_cell_length_c     10.78094
_cell_angle_alpha  76.69091
_cell_angle_beta   76.69091
_cell_angle_gamma  90.00000
_cell_volume       251.14662
_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 0.50000 0.50000 0.00000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Ru1 Ru 0.35158 0.12500 0.25000 1.00000
  Ru2 Ru 0.39842 0.62500 0.25000 1.00000
  Ru3 Ru 0.37500 0.64842 0.75000 1.00000
  Ru4 Ru 0.87500 0.60158 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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