Navigation

HEAS Data Platform · Materials Science Database

KNdSiO4

Alexandria ALEX

Alex-ID: agm019488939 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
KNdSiO4
Alex-ID
agm019488939
Elements
4
Sites
28
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
386.70
ų
Cell a
5.6023
Å
Cell b
7.2236
Å
Cell c
9.5557
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNdSiO4
K
4.00 · 14.3%
Nd
4.00 · 14.3%
Si
4.00 · 14.3%
O
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
-3.2804
eV/atom
Corrected total energy
-216.3742
eV
Raw total energy
-205.1375
eV

Electronic Structure

Indirect band gap
4.5245
eV
Direct band gap
4.5248
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_468_spg62

Decomposition

Nd2SiO5 K3NdSi2O7

Computed at

2024-10-01 12:37:55.864207

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: agm019488939).

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 agm019488939
data_agm019488939
_cell_length_a     5.60229
_cell_length_b     7.22358
_cell_length_c     9.55567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       386.70485
_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 0.75000 0.64947 0.41881 1.00000
  K2 K 0.25000 0.35053 0.58119 1.00000
  K3 K 0.25000 0.85053 0.91881 1.00000
  K4 K 0.75000 0.14947 0.08119 1.00000
  Nd1 Nd 0.75000 0.00470 0.69411 1.00000
  Nd2 Nd 0.25000 0.99530 0.30589 1.00000
  Nd3 Nd 0.25000 0.49530 0.19411 1.00000
  Nd4 Nd 0.75000 0.50470 0.80589 1.00000
  Si1 Si 0.75000 0.72567 0.08383 1.00000
  Si2 Si 0.25000 0.27433 0.91617 1.00000
  Si3 Si 0.25000 0.77433 0.58383 1.00000
  Si4 Si 0.75000 0.22567 0.41617 1.00000
  O1 O 0.50727 0.78492 0.17103 1.00000
  O2 O 0.49273 0.21508 0.82897 1.00000
  O3 O 0.49273 0.71508 0.67103 1.00000
  O4 O 0.00727 0.21508 0.82897 1.00000
  O5 O 0.50727 0.28492 0.32897 1.00000
  O6 O 0.99273 0.78492 0.17103 1.00000
  O7 O 0.99273 0.28492 0.32897 1.00000
  O8 O 0.00727 0.71508 0.67103 1.00000
  O9 O 0.75000 0.50053 0.06201 1.00000
  O10 O 0.25000 0.49947 0.93799 1.00000
  O11 O 0.25000 0.99947 0.56201 1.00000
  O12 O 0.75000 0.00053 0.43799 1.00000
  O13 O 0.75000 0.31550 0.57587 1.00000
  O14 O 0.25000 0.68450 0.42413 1.00000
  O15 O 0.25000 0.18450 0.07587 1.00000
  O16 O 0.75000 0.81550 0.92413 1.00000
Get direct link