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Cs2YB

Alexandria ALEX

Alex-ID: agm005498019 · Space group: I-42d (#122)

Basic Information

Formula
Cs2YB
Alex-ID
agm005498019
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
481.43
ų
Cell a
10.2918
Å
Cell b
10.2918
Å
Cell c
10.2918
Å
α angle
93.13
°
β angle
93.13
°
γ angle
152.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YB
Cs
4.00 · 50.0%
Y
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
1.0881
eV/atom
Formation energy
0.8751
eV/atom
Corrected total energy
-22.7058
eV
Raw total energy
-22.7058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8547
Total magnetisation
1.2522
μB

Additional Information

Prototype ID

ABC2_1069_spg122

Decomposition

YB2 Cs Y

Computed at

2023-03-18 08:52:18.163719

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: agm005498019).

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 agm005498019
data_agm005498019
_cell_length_a     10.29178
_cell_length_b     10.29178
_cell_length_c     10.29178
_cell_angle_alpha  93.12699
_cell_angle_beta   93.12699
_cell_angle_gamma  152.98677
_cell_volume       481.43217
_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 0.62500 0.30202 0.17702 1.00000
  Cs2 Cs 0.12500 0.44798 0.82298 1.00000
  Cs3 Cs 0.69798 0.87500 0.32298 1.00000
  Cs4 Cs 0.55202 0.37500 0.67702 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.25000 0.75000 0.50000 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.75000 0.25000 0.50000 1.00000
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