Navigation

HEAS Data Platform · Materials Science Database

Cs2YF

Alexandria ALEX

Alex-ID: agm005494299 · Space group: I-42d (#122)

Basic Information

Formula
Cs2YF
Alex-ID
agm005494299
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
423.95
ų
Cell a
8.2860
Å
Cell b
8.2860
Å
Cell c
8.2860
Å
α angle
115.80
°
β angle
115.80
°
γ angle
97.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2YF
Cs
4.00 · 50.0%
Y
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7732
eV/atom
Formation energy
-0.7315
eV/atom
Corrected total energy
-25.0447
eV
Raw total energy
-25.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0266
eV
DOS at Fermi level
7.2238
Total magnetisation
4.0617
μB

Additional Information

Prototype ID

ABC2_33_spg122

Decomposition

CsY2F7 Cs Y

Computed at

2023-03-21 02:08:37.735019

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: agm005494299).

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 agm005494299
data_agm005494299
_cell_length_a     8.28605
_cell_length_b     8.28605
_cell_length_c     8.28605
_cell_angle_alpha  115.79635
_cell_angle_beta   115.79635
_cell_angle_gamma  97.44952
_cell_volume       423.95391
_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 0.37500 0.73197 0.85697 1.00000
  Cs2 Cs 0.87500 0.51803 0.14303 1.00000
  Cs3 Cs 0.26803 0.12500 0.64303 1.00000
  Cs4 Cs 0.48197 0.62500 0.35697 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
  F1 F 0.50000 0.50000 0.00000 1.00000
  F2 F 0.25000 0.75000 0.50000 1.00000
Get direct link