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K2ErF5

Alexandria ALEX

Alex-ID: agm018739610 · Space group: C2/c (#15)

Basic Information

Formula
K2ErF5
Alex-ID
agm018739610
Elements
3
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
300.84
ų
Cell a
7.5135
Å
Cell b
7.5135
Å
Cell c
8.0913
Å
α angle
61.03
°
β angle
118.97
°
γ angle
128.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ErF5
K
4.00 · 25.0%
Er
2.00 · 12.5%
F
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-3.7686
eV/atom
Corrected total energy
-88.0370
eV
Raw total energy
-88.0370
eV

Electronic Structure

Indirect band gap
6.1379
eV
Direct band gap
6.1397
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3110
μB

Additional Information

Prototype ID

AB2C5_2383_spg9

Decomposition

K2ErF5

Computed at

2025-01-17 23:21:54

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: agm018739610).

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 agm018739610
data_agm018739610
_cell_length_a     7.51349
_cell_length_b     7.51349
_cell_length_c     8.09131
_cell_angle_alpha  61.02771
_cell_angle_beta   118.97229
_cell_angle_gamma  128.64707
_cell_volume       300.83971
_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
  K1 K 0.63705 0.31892 0.49078 1.00000
  K2 K 0.31892 0.63705 0.00922 1.00000
  K3 K 0.68108 0.36295 0.99078 1.00000
  K4 K 0.36295 0.68108 0.50922 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Er2 Er 0.00000 0.00000 0.00000 1.00000
  F1 F 0.26695 0.90680 0.62354 1.00000
  F2 F 0.35105 0.24292 0.13397 1.00000
  F3 F 0.75708 0.64895 0.63397 1.00000
  F4 F 0.90680 0.26695 0.87646 1.00000
  F5 F 0.09320 0.73305 0.12354 1.00000
  F6 F 0.86183 0.86183 0.25000 1.00000
  F7 F 0.24292 0.35105 0.36603 1.00000
  F8 F 0.64895 0.75708 0.86603 1.00000
  F9 F 0.73305 0.09320 0.37646 1.00000
  F10 F 0.13817 0.13817 0.75000 1.00000
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