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KMg2MnGaGe3(HO6)2

Alexandria ALEX

Alex-ID: agm006252915 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg2MnGaGe3(HO6)2
Alex-ID
agm006252915
Elements
7
Sites
22
Space group
P1 (#1)
Crystal system
triclinic
Volume
287.71
ų
Cell a
5.5243
Å
Cell b
5.5213
Å
Cell c
11.0567
Å
α angle
94.93
°
β angle
95.32
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2MnGaGe3(HO6)2
K
1.00 · 4.5%
Mg
2.00 · 9.1%
Mn
1.00 · 4.5%
Ga
1.00 · 4.5%
Ge
3.00 · 13.6%
H
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2812
eV/atom
Corrected total energy
-146.5063
eV
Raw total energy
-136.3979
eV

Electronic Structure

Indirect band gap
1.1339
eV
Direct band gap
1.1785
eV
DOS at Fermi level
-0.0116
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

ABCD2E2F3G12_0_spg1

Decomposition

KMg2MnGaGe3(HO6)2

Computed at

2024-02-20 15:50:19

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: agm006252915).

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 agm006252915
data_agm006252915
_cell_length_a     5.52431
_cell_length_b     5.52129
_cell_length_c     11.05670
_cell_angle_alpha  94.92844
_cell_angle_beta   95.32125
_cell_angle_gamma  119.88527
_cell_volume       287.70917
_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 0.50396 0.50552 0.01840 1.00000
  Mg1 Mg 0.66565 0.33096 0.49376 1.00000
  Mg2 Mg 0.32861 0.66060 0.49441 1.00000
  Mn1 Mn 0.00237 0.00472 0.49050 1.00000
  Ga1 Ga 0.90747 0.24517 0.23359 1.00000
  Ge1 Ge 0.24312 0.90625 0.22949 1.00000
  Ge2 Ge 0.08990 0.75490 0.76352 1.00000
  Ge3 Ge 0.75219 0.08931 0.76328 1.00000
  H1 H 0.59751 0.59966 0.31561 1.00000
  H2 H 0.40616 0.39576 0.68587 1.00000
  O1 O 0.62151 0.62243 0.40488 1.00000
  O2 O 0.38535 0.38018 0.59707 1.00000
  O3 O 0.96441 0.31415 0.40292 1.00000
  O4 O 0.31158 0.96186 0.39441 1.00000
  O5 O 0.03959 0.69581 0.60417 1.00000
  O6 O 0.68779 0.03519 0.60390 1.00000
  O7 O 0.94974 0.94111 0.17759 1.00000
  O8 O 0.02097 0.02197 0.82617 1.00000
  O9 O 0.16256 0.56125 0.16944 1.00000
  O10 O 0.54183 0.15341 0.16929 1.00000
  O11 O 0.87108 0.44663 0.83005 1.00000
  O12 O 0.44664 0.87320 0.83168 1.00000
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