Navigation

HEAS Data Platform · Materials Science Database

KNd(SeO4)2

Alexandria ALEX

Alex-ID: agm063122897 · Space group: P-1 (#2)

Basic Information

Formula
KNd(SeO4)2
Alex-ID
agm063122897
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.42
ų
Cell a
4.5991
Å
Cell b
5.5227
Å
Cell c
8.9937
Å
α angle
89.74
°
β angle
89.28
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd(SeO4)2
K
1.00 · 8.3%
Nd
1.00 · 8.3%
Se
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.9835
eV/atom
Corrected total energy
-76.3234
eV
Raw total energy
-70.7051
eV

Electronic Structure

Indirect band gap
3.4604
eV
Direct band gap
3.6724
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D8_0_spg164

Decomposition

KNd(SeO4)2

Computed at

2024-12-20 05:21:33

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: agm063122897).

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 agm063122897
data_agm063122897
_cell_length_a     4.59910
_cell_length_b     5.52267
_cell_length_c     8.99373
_cell_angle_alpha  89.73787
_cell_angle_beta   89.28332
_cell_angle_gamma  65.84758
_cell_volume       208.42094
_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 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.59109 0.62262 0.76981 1.00000
  Se2 Se 0.40891 0.37738 0.23019 1.00000
  O1 O 0.17337 0.70017 0.20469 1.00000
  O2 O 0.61893 0.80620 0.91658 1.00000
  O3 O 0.79425 0.32365 0.20676 1.00000
  O4 O 0.82663 0.29983 0.79531 1.00000
  O5 O 0.38107 0.19380 0.08342 1.00000
  O6 O 0.20575 0.67635 0.79324 1.00000
  O7 O 0.64573 0.72430 0.60412 1.00000
  O8 O 0.35427 0.27570 0.39588 1.00000
Get direct link