Navigation

HEAS Data Platform · Materials Science Database

KMg2CrInGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006252936 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2CrInGe3(HO6)2
Alex-ID
agm006252936
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
297.50
ų
Cell a
5.6296
Å
Cell b
5.5684
Å
Cell c
11.2008
Å
α angle
100.02
°
β angle
84.02
°
γ angle
120.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2CrInGe3(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
Cr
1.00 · 4.5%
In
1.00 · 4.5%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-2.1964
eV/atom
Corrected total energy
-144.8359
eV
Raw total energy
-134.3954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1058
eV
DOS at Fermi level
3.0008
Total magnetisation
3.9533
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

Mg3Ge2H4O9 InHO2 KMgGeHO4 InO MgCr2O4 K4Ge9O20 Ge

Computed at

2024-02-20 17:16:10

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: agm006252936).

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 agm006252936
data_agm006252936
_cell_length_a     5.62965
_cell_length_b     5.56838
_cell_length_c     11.20081
_cell_angle_alpha  100.02302
_cell_angle_beta   84.01544
_cell_angle_gamma  120.62002
_cell_volume       297.50203
_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 0.99721 0.49768 0.99253 1.00000
  Mg1 Mg 0.33734 0.67204 0.50649 1.00000
  Mg2 Mg 0.66863 0.33388 0.50479 1.00000
  Cr1 Cr 0.00040 0.99219 0.49920 1.00000
  In1 In 0.67328 0.76485 0.77018 1.00000
  Ge1 Ge 0.34635 0.09650 0.77253 1.00000
  Ge2 Ge 0.32143 0.24099 0.23721 1.00000
  Ge3 Ge 0.64947 0.91297 0.23679 1.00000
  H1 H 0.99492 0.37143 0.67635 1.00000
  H2 H 0.02427 0.61833 0.31934 1.00000
  O1 O 0.99946 0.35683 0.58807 1.00000
  O2 O 0.00956 0.63181 0.40701 1.00000
  O3 O 0.66237 0.69046 0.58340 1.00000
  O4 O 0.36237 0.03764 0.60983 1.00000
  O5 O 0.33062 0.29443 0.39538 1.00000
  O6 O 0.63479 0.96845 0.39333 1.00000
  O7 O 0.04644 0.11448 0.82445 1.00000
  O8 O 0.98572 0.98483 0.17605 1.00000
  O9 O 0.63640 0.41875 0.83101 1.00000
  O10 O 0.34853 0.82639 0.83495 1.00000
  O11 O 0.41645 0.55373 0.17334 1.00000
  O12 O 0.55392 0.12129 0.16778 1.00000
Get direct link