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KMn3Ga(GeO4)3

Alexandria ALEX

Alex-ID: agm010377641 · Space group: P1 (#1)

Basic Information

Formula
KMn3Ga(GeO4)3
Alex-ID
agm010377641
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
286.36
ų
Cell a
5.5058
Å
Cell b
5.5267
Å
Cell c
10.9221
Å
α angle
94.19
°
β angle
93.75
°
γ angle
119.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn3Ga(GeO4)3
K
1.00 · 5.0%
Mn
3.00 · 15.0%
Ga
1.00 · 5.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-2.1445
eV/atom
Corrected total energy
-147.8803
eV
Raw total energy
-134.4102
eV

Electronic Structure

Indirect band gap
0.5275
eV
Direct band gap
0.5905
eV
DOS at Fermi level
0.0470
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

ABC3D3E12_23_spg1

Decomposition

Mn7GeO12 KGaGe3O8 K2Ga2Ge3O10 MnGeO3

Computed at

2024-05-14 23:30:40.207701

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: agm010377641).

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 agm010377641
data_agm010377641
_cell_length_a     5.50581
_cell_length_b     5.52667
_cell_length_c     10.92211
_cell_angle_alpha  94.18808
_cell_angle_beta   93.75297
_cell_angle_gamma  119.55207
_cell_volume       286.36001
_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 0.48677 0.49589 0.98075 1.00000
  Mn1 Mn 0.67045 0.34433 0.50566 1.00000
  Mn2 Mn 0.35191 0.66224 0.50825 1.00000
  Mn3 Mn 0.00763 0.98735 0.50416 1.00000
  Ga1 Ga 0.77023 0.11225 0.77193 1.00000
  Ge1 Ge 0.10502 0.77279 0.77931 1.00000
  Ge2 Ge 0.22105 0.89892 0.22865 1.00000
  Ge3 Ge 0.88666 0.23858 0.23043 1.00000
  O1 O 0.05270 0.04933 0.83263 1.00000
  O2 O 0.97075 0.98604 0.16646 1.00000
  O3 O 0.44856 0.85607 0.83341 1.00000
  O4 O 0.86471 0.46750 0.83953 1.00000
  O5 O 0.53595 0.11621 0.16295 1.00000
  O6 O 0.10144 0.54853 0.16210 1.00000
  O7 O 0.71977 0.06502 0.59674 1.00000
  O8 O 0.05234 0.70590 0.61235 1.00000
  O9 O 0.28407 0.94375 0.38987 1.00000
  O10 O 0.94096 0.28845 0.39293 1.00000
  O11 O 0.34631 0.31403 0.57930 1.00000
  O12 O 0.68271 0.64681 0.42256 1.00000
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