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HEAS Data Platform · Materials Science Database

KCa2Mg2Cr3O12

Alexandria ALEX

Alex-ID: agm010773600 · Space group: I4_1/acd (#142)

Alexandria Database API

Basic Information

Formula
KCa2Mg2Cr3O12
Alex-ID
agm010773600
Elements
5
Sites
80
Space group
I4_1/acd (#142)
Crystal system
tetragonal
Volume
1,019.87
ų
Cell a
10.9857
Å
Cell b
10.9857
Å
Cell c
10.9857
Å
α angle
110.37
°
β angle
110.37
°
γ angle
107.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCa2Mg2Cr3O12
K
4.00 · 5.0%
Ca
8.00 · 10.0%
Mg
8.00 · 10.0%
Cr
12.00 · 15.0%
O
48.00 · 60.0%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-2.4653
eV/atom
Corrected total energy
-583.8832
eV
Raw total energy
-526.0173
eV

Electronic Structure

Indirect band gap
0.8056
eV
Direct band gap
0.8056
eV
DOS at Fermi level
-0.4484
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_0_spg142

Decomposition

CaCrO4 MgCr2O4 K2CrO4 MgO CaO

Computed at

2024-05-30 21:44:08.697325

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: agm010773600).

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 agm010773600
data_agm010773600
_cell_length_a     10.98568
_cell_length_b     10.98568
_cell_length_c     10.98568
_cell_angle_alpha  110.37178
_cell_angle_beta   110.37178
_cell_angle_gamma  107.68474
_cell_volume       1019.86676
_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 0.50000 0.50000 1.00000
  K2 K 0.25000 0.25000 0.00000 1.00000
  K3 K 0.75000 0.75000 0.00000 1.00000
  K4 K 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.24510 0.37500 0.37010 1.00000
  Ca2 Ca 0.00490 0.87500 0.62990 1.00000
  Ca3 Ca 0.62500 0.49510 0.37010 1.00000
  Ca4 Ca 0.12500 0.25490 0.62990 1.00000
  Ca5 Ca 0.50490 0.87500 0.12990 1.00000
  Ca6 Ca 0.74510 0.37500 0.87010 1.00000
  Ca7 Ca 0.12500 0.75490 0.12990 1.00000
  Ca8 Ca 0.62500 0.99510 0.87010 1.00000
  Mg1 Mg 0.87500 0.62500 0.75000 1.00000
  Mg2 Mg 0.87500 0.12500 0.25000 1.00000
  Mg3 Mg 0.37500 0.12500 0.75000 1.00000
  Mg4 Mg 0.37500 0.62500 0.25000 1.00000
  Mg5 Mg 0.37500 0.12500 0.25000 1.00000
  Mg6 Mg 0.37500 0.62500 0.75000 1.00000
  Mg7 Mg 0.87500 0.12500 0.75000 1.00000
  Mg8 Mg 0.87500 0.62500 0.25000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.50000 0.50000 0.00000 1.00000
  Cr3 Cr 0.99640 0.37500 0.12140 1.00000
  Cr4 Cr 0.25360 0.87500 0.87860 1.00000
  Cr5 Cr 0.62500 0.74640 0.62140 1.00000
  Cr6 Cr 0.12500 0.00360 0.37860 1.00000
  Cr7 Cr 0.00000 0.00000 0.00000 1.00000
  Cr8 Cr 0.25000 0.75000 0.50000 1.00000
  Cr9 Cr 0.75360 0.87500 0.37860 1.00000
  Cr10 Cr 0.49640 0.37500 0.62140 1.00000
  Cr11 Cr 0.12500 0.50360 0.87860 1.00000
  Cr12 Cr 0.62500 0.24640 0.12140 1.00000
  O1 O 0.77535 0.42619 0.53895 1.00000
  O2 O 0.88724 0.23640 0.46105 1.00000
  O3 O 0.36276 0.32381 0.84916 1.00000
  O4 O 0.47465 0.51360 0.15084 1.00000
  O5 O 0.99079 0.32170 0.25058 1.00000
  O6 O 0.17888 0.42830 0.16909 1.00000
  O7 O 0.25921 0.00979 0.83091 1.00000
  O8 O 0.07112 0.74021 0.74942 1.00000
  O9 O 0.48211 0.60883 0.43750 1.00000
  O10 O 0.76789 0.70538 0.62672 1.00000
  O11 O 0.17134 0.04462 0.56250 1.00000
  O12 O 0.07866 0.14117 0.37328 1.00000
  O13 O 0.97465 0.82381 0.96105 1.00000
  O14 O 0.86276 0.01360 0.03895 1.00000
  O15 O 0.38724 0.92619 0.65084 1.00000
  O16 O 0.27535 0.73640 0.34916 1.00000
  O17 O 0.75921 0.92830 0.24942 1.00000
  O18 O 0.57112 0.82170 0.33091 1.00000
  O19 O 0.49079 0.24021 0.66909 1.00000
  O20 O 0.67888 0.50979 0.75058 1.00000
  O21 O 0.26789 0.64117 0.06250 1.00000
  O22 O 0.98211 0.54462 0.87328 1.00000
  O23 O 0.57866 0.20538 0.93750 1.00000
  O24 O 0.67134 0.10883 0.12672 1.00000
  O25 O 0.29462 0.92134 0.06250 1.00000
  O26 O 0.39117 0.82866 0.87328 1.00000
  O27 O 0.85883 0.23211 0.93750 1.00000
  O28 O 0.95538 0.51789 0.12672 1.00000
  O29 O 0.48640 0.63724 0.96105 1.00000
  O30 O 0.67619 0.52535 0.03895 1.00000
  O31 O 0.76360 0.22465 0.65084 1.00000
  O32 O 0.57381 0.11276 0.34916 1.00000
  O33 O 0.99021 0.82112 0.24942 1.00000
  O34 O 0.25979 0.00921 0.33091 1.00000
  O35 O 0.67830 0.92888 0.66909 1.00000
  O36 O 0.57170 0.74079 0.75058 1.00000
  O37 O 0.45538 0.32866 0.43750 1.00000
  O38 O 0.35883 0.42134 0.62672 1.00000
  O39 O 0.89117 0.01789 0.56250 1.00000
  O40 O 0.79462 0.73211 0.37328 1.00000
  O41 O 0.26360 0.61276 0.53895 1.00000
  O42 O 0.07381 0.72465 0.46105 1.00000
  O43 O 0.98640 0.02535 0.84916 1.00000
  O44 O 0.17619 0.13724 0.15084 1.00000
  O45 O 0.75979 0.42888 0.25058 1.00000
  O46 O 0.49021 0.24079 0.16909 1.00000
  O47 O 0.07170 0.32112 0.83091 1.00000
  O48 O 0.17830 0.50921 0.74942 1.00000
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