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KMnGaO4

Alexandria ALEX

Alex-ID: agm019770503 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
KMnGaO4
Alex-ID
agm019770503
Elements
4
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
194.57
ų
Cell a
5.1086
Å
Cell b
5.9235
Å
Cell c
6.6811
Å
α angle
103.36
°
β angle
98.20
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMnGaO4
K
2.00 · 14.3%
Mn
2.00 · 14.3%
Ga
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0838
eV/atom
Corrected total energy
-95.4417
eV
Raw total energy
-86.4616
eV

Electronic Structure

Indirect band gap
1.9806
eV
Direct band gap
2.1166
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9266
μB

Additional Information

Prototype ID

ABCD4_550_spg11

Decomposition

KMnGaO4

Computed at

2025-01-28 23:18:38

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: agm019770503).

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 agm019770503
data_agm019770503
_cell_length_a     5.10860
_cell_length_b     5.92353
_cell_length_c     6.68107
_cell_angle_alpha  103.35964
_cell_angle_beta   98.19987
_cell_angle_gamma  90.05949
_cell_volume       194.57207
_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 0.80032 0.75174 0.00538 1.00000
  K2 K 0.19968 0.24826 0.99462 1.00000
  Mn1 Mn 0.25088 0.37646 0.50303 1.00000
  Mn2 Mn 0.74912 0.62354 0.49697 1.00000
  Ga1 Ga 0.74958 0.12328 0.50220 1.00000
  Ga2 Ga 0.25042 0.87672 0.49780 1.00000
  O1 O 0.94183 0.90677 0.65995 1.00000
  O2 O 0.04791 0.57572 0.34059 1.00000
  O3 O 0.05817 0.09323 0.34005 1.00000
  O4 O 0.95209 0.42428 0.65941 1.00000
  O5 O 0.54749 0.34099 0.34460 1.00000
  O6 O 0.45251 0.65901 0.65540 1.00000
  O7 O 0.44099 0.17575 0.65952 1.00000
  O8 O 0.55901 0.82425 0.34048 1.00000
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