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CsErCd2F8

Alexandria ALEX

Alex-ID: agm004909660 · Space group: P-1 (#2)

Basic Information

Formula
CsErCd2F8
Alex-ID
agm004909660
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
239.01
ų
Cell a
5.4459
Å
Cell b
5.5800
Å
Cell c
8.0644
Å
α angle
82.58
°
β angle
83.37
°
γ angle
81.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsErCd2F8
Cs
1.00 · 8.3%
Er
1.00 · 8.3%
Cd
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0856
eV/atom
Formation energy
-3.1929
eV/atom
Corrected total energy
-56.9456
eV
Raw total energy
-56.9456
eV

Electronic Structure

Indirect band gap
4.1524
eV
Direct band gap
4.1524
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_339_spg12

Decomposition

CsCdF3 CsEr2F7 CdF2

Computed at

2022-12-20 02:59:02.060089

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: agm004909660).

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 agm004909660
data_agm004909660
_cell_length_a     5.44593
_cell_length_b     5.58003
_cell_length_c     8.06440
_cell_angle_alpha  82.58094
_cell_angle_beta   83.37462
_cell_angle_gamma  81.20809
_cell_volume       239.01112
_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 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.45558 0.45569 0.72851 1.00000
  Cd2 Cd 0.54442 0.54431 0.27149 1.00000
  F1 F 0.19303 0.77024 0.19808 1.00000
  F2 F 0.72169 0.75646 0.05273 1.00000
  F3 F 0.79360 0.21994 0.18814 1.00000
  F4 F 0.80697 0.22976 0.80192 1.00000
  F5 F 0.27831 0.24354 0.94727 1.00000
  F6 F 0.20640 0.78006 0.81186 1.00000
  F7 F 0.63493 0.67729 0.50620 1.00000
  F8 F 0.36507 0.32271 0.49380 1.00000
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