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CsYBeF6

Alexandria ALEX

Alex-ID: agm065589009 · Space group: P2_1/m (#11)

Basic Information

Formula
CsYBeF6
Alex-ID
agm065589009
Elements
4
Sites
18
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
275.70
ų
Cell a
6.7217
Å
Cell b
5.9391
Å
Cell c
7.6644
Å
α angle
90.00
°
β angle
115.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsYBeF6
Cs
2.00 · 11.1%
Y
2.00 · 11.1%
Be
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.8993
eV/atom
Corrected total energy
-109.3255
eV
Raw total energy
-109.3255
eV

Electronic Structure

Indirect band gap
7.4372
eV
Direct band gap
7.4372
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_6_spg11

Decomposition

CsYBeF6

Computed at

2025-01-20 12:27:55

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: agm065589009).

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 agm065589009
data_agm065589009
_cell_length_a     6.72165
_cell_length_b     5.93911
_cell_length_c     7.66444
_cell_angle_alpha  90.00000
_cell_angle_beta   115.69989
_cell_angle_gamma  90.00000
_cell_volume       275.70186
_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 0.89114 0.75000 0.27683 1.00000
  Cs2 Cs 0.10886 0.25000 0.72317 1.00000
  Y1 Y 0.58982 0.75000 0.67599 1.00000
  Y2 Y 0.41018 0.25000 0.32401 1.00000
  Be1 Be 0.23413 0.75000 0.96845 1.00000
  Be2 Be 0.76587 0.25000 0.03155 1.00000
  F1 F 0.29491 0.53625 0.10078 1.00000
  F2 F 0.70509 0.46375 0.89922 1.00000
  F3 F 0.70509 0.03625 0.89922 1.00000
  F4 F 0.29491 0.96375 0.10078 1.00000
  F5 F 0.36117 0.75000 0.83843 1.00000
  F6 F 0.63883 0.25000 0.16157 1.00000
  F7 F 0.31572 0.50010 0.50299 1.00000
  F8 F 0.68428 0.49990 0.49701 1.00000
  F9 F 0.68428 0.00010 0.49701 1.00000
  F10 F 0.31572 0.99990 0.50299 1.00000
  F11 F 0.98087 0.75000 0.82734 1.00000
  F12 F 0.01913 0.25000 0.17266 1.00000
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