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KCr(SO4)2

Alexandria ALEX

Alex-ID: agm003274580 · Space group: P-3c1 (#165)

Alexandria Database API

Basic Information

Formula
KCr(SO4)2
Alex-ID
agm003274580
Elements
4
Sites
24
Space group
P-3c1 (#165)
Crystal system
trigonal
Volume
337.56
ų
Cell a
4.8562
Å
Cell b
4.8562
Å
Cell c
16.5283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCr(SO4)2
K
2.00 · 8.3%
Cr
2.00 · 8.3%
S
4.00 · 16.7%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0017
eV/atom
Formation energy
-2.2341
eV/atom
Corrected total energy
-170.9116
eV
Raw total energy
-152.9952
eV

Electronic Structure

Indirect band gap
2.9640
eV
Direct band gap
2.9997
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9455
μB

Additional Information

Prototype ID

ABC2D8_89_spg165

Decomposition

KCr(SO4)2

Computed at

2022-01-16 03:00:35.809009

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: agm003274580).

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 agm003274580
data_agm003274580
_cell_length_a     4.85622
_cell_length_b     4.85622
_cell_length_c     16.52830
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       337.56340
_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 0.25000 1.00000
  K2 K 0.00000 0.00000 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  S1 S 0.66667 0.33333 0.60356 1.00000
  S2 S 0.33333 0.66667 0.89644 1.00000
  S3 S 0.66667 0.33333 0.10356 1.00000
  S4 S 0.33333 0.66667 0.39644 1.00000
  O1 O 0.66667 0.33333 0.69192 1.00000
  O2 O 0.33333 0.66667 0.80808 1.00000
  O3 O 0.66667 0.33333 0.19192 1.00000
  O4 O 0.33333 0.66667 0.30808 1.00000
  O5 O 0.64267 0.93466 0.92667 1.00000
  O6 O 0.29199 0.35733 0.92667 1.00000
  O7 O 0.70801 0.06534 0.57333 1.00000
  O8 O 0.06534 0.70801 0.92667 1.00000
  O9 O 0.93466 0.64267 0.57333 1.00000
  O10 O 0.35733 0.29199 0.57333 1.00000
  O11 O 0.93466 0.29199 0.07333 1.00000
  O12 O 0.35733 0.06534 0.07333 1.00000
  O13 O 0.64267 0.70801 0.42667 1.00000
  O14 O 0.70801 0.64267 0.07333 1.00000
  O15 O 0.29199 0.93466 0.42667 1.00000
  O16 O 0.06534 0.35733 0.42667 1.00000
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