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KMg2InCoGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006252946 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2InCoGe3(HO6)2
Alex-ID
agm006252946
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
292.76
ų
Cell a
5.5398
Å
Cell b
5.5427
Å
Cell c
11.1540
Å
α angle
85.50
°
β angle
99.68
°
γ angle
119.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2InCoGe3(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
In
1.00 · 4.5%
Co
1.00 · 4.5%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-2.1449
eV/atom
Corrected total energy
-141.2025
eV
Raw total energy
-130.9010
eV

Electronic Structure

Indirect band gap
1.3392
eV
Direct band gap
1.3394
eV
DOS at Fermi level
-0.0004
Total magnetisation
3.0199
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

MgCoGeO4 KCoGeHO4 Mg3Ge2H4O9 Mg2GeO4 K4Ge9O20 In2O3

Computed at

2024-04-22 03:24:58.499737

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: agm006252946).

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 agm006252946
data_agm006252946
_cell_length_a     5.53982
_cell_length_b     5.54273
_cell_length_c     11.15403
_cell_angle_alpha  85.49703
_cell_angle_beta   99.67779
_cell_angle_gamma  119.87166
_cell_volume       292.75803
_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 0.50393 0.00346 0.99387 1.00000
  Mg1 Mg 0.33646 0.66706 0.50528 1.00000
  Mg2 Mg 0.66771 0.33140 0.50393 1.00000
  In1 In 0.09512 0.33409 0.77002 1.00000
  Co1 Co 0.99528 0.00187 0.50372 1.00000
  Ge1 Ge 0.76072 0.66643 0.77031 1.00000
  Ge2 Ge 0.91166 0.66865 0.23832 1.00000
  Ge3 Ge 0.24936 0.33679 0.23891 1.00000
  H1 H 0.37479 0.00163 0.67770 1.00000
  H2 H 0.60697 0.98052 0.31757 1.00000
  O1 O 0.35789 0.00111 0.58911 1.00000
  O2 O 0.62301 0.98867 0.40523 1.00000
  O3 O 0.03008 0.33937 0.58388 1.00000
  O4 O 0.69722 0.66045 0.60575 1.00000
  O5 O 0.95849 0.66442 0.39587 1.00000
  O6 O 0.31165 0.34268 0.39640 1.00000
  O7 O 0.08045 0.96456 0.82634 1.00000
  O8 O 0.98709 0.00298 0.17418 1.00000
  O9 O 0.78306 0.37143 0.82977 1.00000
  O10 O 0.48487 0.66655 0.83033 1.00000
  O11 O 0.12761 0.57168 0.17351 1.00000
  O12 O 0.55660 0.43428 0.16999 1.00000
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