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KEr(CuI3)2

Alexandria ALEX

Alex-ID: agm004972244 · Space group: C2/c (#15)

Basic Information

Formula
KEr(CuI3)2
Alex-ID
agm004972244
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
765.05
ų
Cell a
7.7693
Å
Cell b
9.9627
Å
Cell c
9.9627
Å
α angle
90.47
°
β angle
84.94
°
γ angle
84.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KEr(CuI3)2
K
2.00 · 10.0%
Er
2.00 · 10.0%
Cu
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
-0.8386
eV/atom
Corrected total energy
-63.3440
eV
Raw total energy
-63.3440
eV

Electronic Structure

Indirect band gap
2.0084
eV
Direct band gap
2.1784
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

K3ErI6 ErI3 Cu Cu3I4

Computed at

2022-07-24 02:10:13.523175

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: agm004972244).

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 agm004972244
data_agm004972244
_cell_length_a     7.76930
_cell_length_b     9.96273
_cell_length_c     9.96273
_cell_angle_alpha  90.47458
_cell_angle_beta   84.94132
_cell_angle_gamma  84.94132
_cell_volume       765.05393
_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 0.25000 0.91696 0.08304 1.00000
  K2 K 0.75000 0.08304 0.91696 1.00000
  Er1 Er 0.25000 0.27667 0.72333 1.00000
  Er2 Er 0.75000 0.72333 0.27667 1.00000
  Cu1 Cu 0.20337 0.75298 0.59113 1.00000
  Cu2 Cu 0.29663 0.40887 0.24702 1.00000
  Cu3 Cu 0.79663 0.24702 0.40887 1.00000
  Cu4 Cu 0.70337 0.59113 0.75298 1.00000
  I1 I 0.15355 0.98582 0.75091 1.00000
  I2 I 0.34645 0.24909 0.01418 1.00000
  I3 I 0.84645 0.01418 0.24909 1.00000
  I4 I 0.65355 0.75091 0.98582 1.00000
  I5 I 0.40165 0.84017 0.39264 1.00000
  I6 I 0.09835 0.60736 0.15983 1.00000
  I7 I 0.59835 0.15983 0.60736 1.00000
  I8 I 0.90165 0.39264 0.84017 1.00000
  I9 I 0.87914 0.71247 0.55962 1.00000
  I10 I 0.62086 0.44038 0.28753 1.00000
  I11 I 0.12086 0.28753 0.44038 1.00000
  I12 I 0.37914 0.55962 0.71247 1.00000
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