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KNdSiO4

Alexandria ALEX

Alex-ID: agm005049239 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KNdSiO4
Alex-ID
agm005049239
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
236.34
ų
Cell a
5.8068
Å
Cell b
5.6695
Å
Cell c
7.3994
Å
α angle
90.00
°
β angle
104.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdSiO4
K
2.00 · 14.3%
Nd
2.00 · 14.3%
Si
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-3.2424
eV/atom
Corrected total energy
-107.6544
eV
Raw total energy
-102.0361
eV

Electronic Structure

Indirect band gap
4.5597
eV
Direct band gap
4.5597
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_565_spg11

Decomposition

Nd2SiO5 K3NdSi2O7

Computed at

2022-07-16 07:59:00.377005

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: agm005049239).

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 agm005049239
data_agm005049239
_cell_length_a     5.80681
_cell_length_b     5.66947
_cell_length_c     7.39941
_cell_angle_alpha  90.00000
_cell_angle_beta   104.02661
_cell_angle_gamma  90.00000
_cell_volume       236.33643
_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 0.68543 0.75000 0.91907 1.00000
  K2 K 0.31457 0.25000 0.08093 1.00000
  Nd1 Nd 0.77692 0.75000 0.44702 1.00000
  Nd2 Nd 0.22308 0.25000 0.55298 1.00000
  Si1 Si 0.24546 0.75000 0.32989 1.00000
  Si2 Si 0.75454 0.25000 0.67011 1.00000
  O1 O 0.93755 0.47824 0.69087 1.00000
  O2 O 0.06245 0.97824 0.30913 1.00000
  O3 O 0.06245 0.52176 0.30913 1.00000
  O4 O 0.93755 0.02176 0.69087 1.00000
  O5 O 0.42905 0.75000 0.19350 1.00000
  O6 O 0.57095 0.25000 0.80650 1.00000
  O7 O 0.41012 0.75000 0.54760 1.00000
  O8 O 0.58988 0.25000 0.45240 1.00000
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