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KMn2AlCo(SiO4)3

Alexandria ALEX

Alex-ID: agm010346762 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMn2AlCo(SiO4)3
Alex-ID
agm010346762
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.93
ų
Cell a
5.3253
Å
Cell b
5.3374
Å
Cell c
10.5245
Å
α angle
94.20
°
β angle
93.83
°
γ angle
118.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMn2AlCo(SiO4)3
K
1.00 · 5.0%
Mn
2.00 · 10.0%
Al
1.00 · 5.0%
Co
1.00 · 5.0%
Si
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-2.7342
eV/atom
Corrected total energy
-160.7624
eV
Raw total energy
-147.0992
eV

Electronic Structure

Indirect band gap
1.2525
eV
Direct band gap
1.2898
eV
DOS at Fermi level
-0.0006
Total magnetisation
10.9998
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Mn7SiO12 MnCoSiO4 KAlSi3O8 KAlSiO4 Co3O4

Computed at

2024-12-31 14:10:40

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: agm010346762).

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 agm010346762
data_agm010346762
_cell_length_a     5.32526
_cell_length_b     5.33740
_cell_length_c     10.52451
_cell_angle_alpha  94.19522
_cell_angle_beta   93.82750
_cell_angle_gamma  118.69101
_cell_volume       259.92738
_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 0.47763 0.47850 0.96802 1.00000
  Mn1 Mn 0.66217 0.34678 0.50288 1.00000
  Mn2 Mn 0.35127 0.66411 0.50615 1.00000
  Al1 Al 0.76565 0.10689 0.77202 1.00000
  Co1 Co 0.99909 0.00014 0.50485 1.00000
  Si1 Si 0.10906 0.76531 0.77645 1.00000
  Si2 Si 0.23452 0.89523 0.23145 1.00000
  Si3 Si 0.89542 0.23825 0.23125 1.00000
  O1 O 0.01606 0.00266 0.82210 1.00000
  O2 O 0.05191 0.05326 0.18026 1.00000
  O3 O 0.44381 0.88741 0.83385 1.00000
  O4 O 0.90523 0.46707 0.83434 1.00000
  O5 O 0.54976 0.05295 0.17280 1.00000
  O6 O 0.05139 0.55068 0.17105 1.00000
  O7 O 0.70185 0.06558 0.60175 1.00000
  O8 O 0.07032 0.70663 0.61474 1.00000
  O9 O 0.28409 0.92942 0.38737 1.00000
  O10 O 0.93394 0.29411 0.38707 1.00000
  O11 O 0.36077 0.35957 0.58912 1.00000
  O12 O 0.63607 0.63543 0.41249 1.00000
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