K3Nd(SiO3)3

Alexandria ALEX

Alex-ID: agm020709239 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula

K3Nd(SiO3)3

Alex-ID

agm020709239

Elements

Sites

Space group

Pmn2_1 (#31)

Crystal system

orthorhombic

Volume

1,113.94

Å³

Cell a

5.9762

Cell b

13.1422

Cell c

14.1830

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

K3Nd(SiO3)3

12.00 · 18.8%

4.00 · 6.3%

12.00 · 18.8%

36.00 · 56.3%

Energy & Stability

Energy above hull

0.0085

eV/atom

Formation energy

-3.0861

eV/atom

Corrected total energy

-473.3979

Raw total energy

-448.1155

Electronic Structure

Indirect band gap

3.8180

Direct band gap

3.8180

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C3D9_17_spg31

Decomposition

K3Nd(Si2O5)3 K3NdSi2O7

Computed at

2024-08-04 17:37:35.961661

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: agm020709239).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm020709239
data_agm020709239
_cell_length_a     5.97619
_cell_length_b     13.14218
_cell_length_c     14.18304
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1113.93777
_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 0.29610 0.31679 0.00000 1.00000
  K2 K 0.31719 0.34758 0.50000 1.00000
  K3 K 0.83153 0.62501 0.21262 1.00000
  K4 K 0.68281 0.84758 0.00000 1.00000
  K5 K 0.71892 0.11040 0.00000 1.00000
  K6 K 0.16847 0.12501 0.71262 1.00000
  K7 K 0.83153 0.62501 0.78738 1.00000
  K8 K 0.68919 0.06509 0.50000 1.00000
  K9 K 0.16847 0.12501 0.28738 1.00000
  K10 K 0.28108 0.61040 0.50000 1.00000
  K11 K 0.31081 0.56509 0.00000 1.00000
  K12 K 0.70390 0.81679 0.50000 1.00000
  Nd1 Nd 0.67962 0.95907 0.74538 1.00000
  Nd2 Nd 0.32038 0.45907 0.75462 1.00000
  Nd3 Nd 0.67962 0.95907 0.25462 1.00000
  Nd4 Nd 0.32038 0.45907 0.24538 1.00000
  Si1 Si 0.82958 0.43856 0.61226 1.00000
  Si2 Si 0.32906 0.74833 0.21628 1.00000
  Si3 Si 0.17042 0.93856 0.88774 1.00000
  Si4 Si 0.32906 0.74833 0.78372 1.00000
  Si5 Si 0.67094 0.24833 0.71628 1.00000
  Si6 Si 0.20127 0.86816 0.60880 1.00000
  Si7 Si 0.17042 0.93856 0.11226 1.00000
  Si8 Si 0.67094 0.24833 0.28372 1.00000
  Si9 Si 0.79873 0.36816 0.89120 1.00000
  Si10 Si 0.79873 0.36816 0.10880 1.00000
  Si11 Si 0.20127 0.86816 0.39120 1.00000
  Si12 Si 0.82958 0.43856 0.38774 1.00000
  O1 O 0.07912 0.48623 0.62365 1.00000
  O2 O 0.03563 0.42370 0.86912 1.00000
  O3 O 0.69964 0.12984 0.31278 1.00000
  O4 O 0.63101 0.50361 0.66131 1.00000
  O5 O 0.84513 0.31789 0.65028 1.00000
  O6 O 0.07912 0.48623 0.37635 1.00000
  O7 O 0.18848 0.81606 0.50000 1.00000
  O8 O 0.03563 0.42370 0.13088 1.00000
  O9 O 0.63101 0.50361 0.33869 1.00000
  O10 O 0.57740 0.43888 0.88292 1.00000
  O11 O 0.96437 0.92370 0.36912 1.00000
  O12 O 0.15487 0.81789 0.15028 1.00000
  O13 O 0.76474 0.26184 0.17262 1.00000
  O14 O 0.69964 0.12984 0.68722 1.00000
  O15 O 0.84513 0.31789 0.34972 1.00000
  O16 O 0.92088 0.98623 0.12365 1.00000
  O17 O 0.42260 0.93888 0.61708 1.00000
  O18 O 0.30036 0.62984 0.18722 1.00000
  O19 O 0.24136 0.92512 0.00000 1.00000
  O20 O 0.41800 0.29234 0.29479 1.00000
  O21 O 0.15487 0.81789 0.84972 1.00000
  O22 O 0.41800 0.29234 0.70521 1.00000
  O23 O 0.42260 0.93888 0.38292 1.00000
  O24 O 0.75864 0.42512 0.50000 1.00000
  O25 O 0.96437 0.92370 0.63088 1.00000
  O26 O 0.23526 0.76184 0.32738 1.00000
  O27 O 0.58200 0.79234 0.20521 1.00000
  O28 O 0.57740 0.43888 0.11708 1.00000
  O29 O 0.23526 0.76184 0.67262 1.00000
  O30 O 0.92088 0.98623 0.87635 1.00000
  O31 O 0.36899 0.00361 0.83869 1.00000
  O32 O 0.58200 0.79234 0.79479 1.00000
  O33 O 0.36899 0.00361 0.16131 1.00000
  O34 O 0.81152 0.31606 0.00000 1.00000
  O35 O 0.30036 0.62984 0.81278 1.00000
  O36 O 0.76474 0.26184 0.82738 1.00000

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