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Cs2ErZn3F12

Alexandria ALEX

Alex-ID: agm004497644 · Space group: R-3m (#166)

Basic Information

Formula
Cs2ErZn3F12
Alex-ID
agm004497644
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
312.31
ų
Cell a
7.7529
Å
Cell b
7.7529
Å
Cell c
7.7529
Å
α angle
57.73
°
β angle
57.73
°
γ angle
57.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2ErZn3F12
Cs
2.00 · 11.1%
Er
1.00 · 5.6%
Zn
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-3.0547
eV/atom
Corrected total energy
-82.1410
eV
Raw total energy
-82.1410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

CsZn2F6 Cs2Zn3F8 CsEr2F7 ZnF2

Computed at

2022-06-20 02:28:31.107728

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: agm004497644).

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 agm004497644
data_agm004497644
_cell_length_a     7.75291
_cell_length_b     7.75291
_cell_length_c     7.75291
_cell_angle_alpha  57.72733
_cell_angle_beta   57.72733
_cell_angle_gamma  57.72733
_cell_volume       312.31396
_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 0.61525 0.61525 0.61525 1.00000
  Cs2 Cs 0.38475 0.38475 0.38475 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.50000 1.00000
  F1 F 0.30855 0.30855 0.91997 1.00000
  F2 F 0.91896 0.91896 0.34221 1.00000
  F3 F 0.34221 0.91896 0.91896 1.00000
  F4 F 0.91997 0.30855 0.30855 1.00000
  F5 F 0.91896 0.34221 0.91896 1.00000
  F6 F 0.30855 0.91997 0.30855 1.00000
  F7 F 0.69145 0.69145 0.08003 1.00000
  F8 F 0.08104 0.08104 0.65779 1.00000
  F9 F 0.65779 0.08104 0.08104 1.00000
  F10 F 0.08003 0.69145 0.69145 1.00000
  F11 F 0.08104 0.65779 0.08104 1.00000
  F12 F 0.69145 0.08003 0.69145 1.00000
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