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K3Ce3Cr2

Alexandria ALEX

Alex-ID: agm009249461 · Space group: Immm (#71)

Basic Information

Formula
K3Ce3Cr2
Alex-ID
agm009249461
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
303.84
ų
Cell a
10.4237
Å
Cell b
10.4237
Å
Cell c
10.4237
Å
α angle
154.45
°
β angle
141.39
°
γ angle
46.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ce3Cr2
K
3.00 · 37.5%
Ce
3.00 · 37.5%
Cr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7552
eV/atom
Formation energy
0.7552
eV/atom
Corrected total energy
-34.3131
eV
Raw total energy
-34.3131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7284
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

K Ce Cr

Computed at

2024-05-29 16:12:22.090926

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: agm009249461).

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 agm009249461
data_agm009249461
_cell_length_a     10.42367
_cell_length_b     10.42367
_cell_length_c     10.42367
_cell_angle_alpha  154.45060
_cell_angle_beta   141.39132
_cell_angle_gamma  46.87128
_cell_volume       303.83626
_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 0.80780 0.80780 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.19220 0.19220 0.00000 1.00000
  Ce1 Ce 0.39367 0.39367 0.00000 1.00000
  Ce2 Ce 0.60633 0.60633 0.00000 1.00000
  Ce3 Ce 0.50000 0.00000 0.50000 1.00000
  Cr1 Cr 0.37582 0.87582 0.50000 1.00000
  Cr2 Cr 0.62418 0.12418 0.50000 1.00000
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