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KMgNbO4

Alexandria ALEX

Alex-ID: agm005050892 · Space group: P2_1/m (#11)

Basic Information

Formula
KMgNbO4
Alex-ID
agm005050892
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
245.77
ų
Cell a
5.7049
Å
Cell b
5.8044
Å
Cell c
7.9947
Å
α angle
90.00
°
β angle
111.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgNbO4
K
2.00 · 14.3%
Mg
2.00 · 14.3%
Nb
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-2.7549
eV/atom
Corrected total energy
-103.7680
eV
Raw total energy
-98.1497
eV

Electronic Structure

Indirect band gap
3.5624
eV
Direct band gap
3.5624
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_629_spg11

Decomposition

KNbO3 MgO

Computed at

2022-07-16 04:57:04.436652

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: agm005050892).

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 agm005050892
data_agm005050892
_cell_length_a     5.70487
_cell_length_b     5.80436
_cell_length_c     7.99470
_cell_angle_alpha  90.00000
_cell_angle_beta   111.81334
_cell_angle_gamma  90.00000
_cell_volume       245.77470
_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 0.37230 0.75000 0.85794 1.00000
  K2 K 0.62770 0.25000 0.14206 1.00000
  Mg1 Mg 0.82010 0.75000 0.46739 1.00000
  Mg2 Mg 0.17990 0.25000 0.53261 1.00000
  Nb1 Nb 0.26217 0.75000 0.34953 1.00000
  Nb2 Nb 0.73783 0.25000 0.65047 1.00000
  O1 O 0.96786 0.48980 0.65734 1.00000
  O2 O 0.03214 0.98980 0.34266 1.00000
  O3 O 0.03214 0.51020 0.34266 1.00000
  O4 O 0.96786 0.01020 0.65734 1.00000
  O5 O 0.47610 0.75000 0.21523 1.00000
  O6 O 0.52390 0.25000 0.78477 1.00000
  O7 O 0.51101 0.75000 0.57665 1.00000
  O8 O 0.48899 0.25000 0.42335 1.00000
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