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KMn2AlFe(GeO4)3

Alexandria ALEX

Alex-ID: agm010389171 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMn2AlFe(GeO4)3
Alex-ID
agm010389171
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
281.68
ų
Cell a
5.4430
Å
Cell b
5.4579
Å
Cell c
10.9119
Å
α angle
93.18
°
β angle
93.63
°
γ angle
118.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2AlFe(GeO4)3
K
1.00 · 5.0%
Mn
2.00 · 10.0%
Al
1.00 · 5.0%
Fe
1.00 · 5.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0482
eV/atom
Formation energy
-2.2345
eV/atom
Corrected total energy
-149.6910
eV
Raw total energy
-135.1688
eV

Electronic Structure

Indirect band gap
0.8961
eV
Direct band gap
0.9493
eV
DOS at Fermi level
-0.0805
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Mn7GeO12 MnGeO3 KAlGe3O8 Mn(FeO2)2 KAlGeO4

Computed at

2024-05-09 01:17:35.285736

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: agm010389171).

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 agm010389171
data_agm010389171
_cell_length_a     5.44300
_cell_length_b     5.45785
_cell_length_c     10.91189
_cell_angle_alpha  93.18360
_cell_angle_beta   93.63480
_cell_angle_gamma  118.95746
_cell_volume       281.67970
_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 0.48906 0.49959 0.98780 1.00000
  Mn1 Mn 0.67066 0.34856 0.50251 1.00000
  Mn2 Mn 0.35894 0.66644 0.51132 1.00000
  Al1 Al 0.00450 0.99111 0.50448 1.00000
  Fe1 Fe 0.77394 0.11682 0.77130 1.00000
  Ge1 Ge 0.10441 0.78117 0.77720 1.00000
  Ge2 Ge 0.21491 0.89027 0.23224 1.00000
  Ge3 Ge 0.88360 0.22610 0.23232 1.00000
  O1 O 0.06997 0.06578 0.83813 1.00000
  O2 O 0.96341 0.97375 0.16303 1.00000
  O3 O 0.44212 0.83557 0.82571 1.00000
  O4 O 0.84949 0.47474 0.83442 1.00000
  O5 O 0.53340 0.11523 0.16740 1.00000
  O6 O 0.10644 0.54242 0.16672 1.00000
  O7 O 0.74373 0.06748 0.59302 1.00000
  O8 O 0.04834 0.73395 0.60981 1.00000
  O9 O 0.26600 0.94233 0.39289 1.00000
  O10 O 0.94126 0.26488 0.39448 1.00000
  O11 O 0.33843 0.30226 0.57399 1.00000
  O12 O 0.69740 0.66157 0.42122 1.00000
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