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KErCr2O8

Alexandria ALEX

Alex-ID: agm018221815 · Space group: C2/m (#12)

Basic Information

Formula
KErCr2O8
Alex-ID
agm018221815
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.66
ų
Cell a
5.5580
Å
Cell b
5.5580
Å
Cell c
8.0316
Å
α angle
90.44
°
β angle
89.56
°
γ angle
117.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KErCr2O8
K
1.00 · 8.3%
Er
1.00 · 8.3%
Cr
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.3558
eV/atom
Corrected total energy
-92.8473
eV
Raw total energy
-83.2030
eV

Electronic Structure

Indirect band gap
2.6336
eV
Direct band gap
2.6393
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KErCr2O8

Computed at

2024-12-11 19:07:13

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: agm018221815).

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 agm018221815
data_agm018221815
_cell_length_a     5.55805
_cell_length_b     5.55805
_cell_length_c     8.03159
_cell_angle_alpha  90.44127
_cell_angle_beta   89.55873
_cell_angle_gamma  117.20460
_cell_volume       220.65615
_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 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.35524 0.64476 0.27218 1.00000
  Cr2 Cr 0.64476 0.35524 0.72782 1.00000
  O1 O 0.78453 0.69267 0.69786 1.00000
  O2 O 0.22099 0.77901 0.40706 1.00000
  O3 O 0.29785 0.70215 0.08269 1.00000
  O4 O 0.70215 0.29785 0.91731 1.00000
  O5 O 0.77901 0.22099 0.59294 1.00000
  O6 O 0.30733 0.21547 0.69786 1.00000
  O7 O 0.69267 0.78453 0.30214 1.00000
  O8 O 0.21547 0.30733 0.30214 1.00000
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