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K2CaNd4Nb2O12

Alexandria ALEX

Alex-ID: agm005234484 · Space group: Cm (#8)

Basic Information

Formula
K2CaNd4Nb2O12
Alex-ID
agm005234484
Elements
5
Sites
21
Space group
Cm (#8)
Crystal system
monoclinic
Volume
327.77
ų
Cell a
6.9291
Å
Cell b
6.9291
Å
Cell c
9.1947
Å
α angle
76.39
°
β angle
76.39
°
γ angle
50.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaNd4Nb2O12
K
2.00 · 9.5%
Ca
1.00 · 4.8%
Nd
4.00 · 19.0%
Nb
2.00 · 9.5%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.2118
eV/atom
Formation energy
-3.0849
eV/atom
Corrected total energy
-167.7174
eV
Raw total energy
-159.2899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2372
eV
DOS at Fermi level
4.0087
Total magnetisation
0.1061
μB

Additional Information

Prototype ID

AB2C2D4E12_50_spg8

Decomposition

KNd2NbO6 CaNb2O4 K3NbO4 CaO Nd2O3

Computed at

2023-05-08 18:08:16.724679

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: agm005234484).

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 agm005234484
data_agm005234484
_cell_length_a     6.92908
_cell_length_b     6.92908
_cell_length_c     9.19465
_cell_angle_alpha  76.38583
_cell_angle_beta   76.38583
_cell_angle_gamma  50.25744
_cell_volume       327.77237
_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 0.88339 0.88339 0.48750 1.00000
  K2 K 0.14704 0.14704 0.45169 1.00000
  Ca1 Ca 0.07772 0.07772 0.78171 1.00000
  Nd1 Nd 0.83696 0.83696 0.95544 1.00000
  Nd2 Nd 0.42151 0.42151 0.18177 1.00000
  Nd3 Nd 0.58995 0.58995 0.80860 1.00000
  Nd4 Nd 0.12774 0.12774 0.09237 1.00000
  Nb1 Nb 0.35131 0.35131 0.70737 1.00000
  Nb2 Nb 0.65521 0.65521 0.29235 1.00000
  O1 O 0.45513 0.00497 0.82652 1.00000
  O2 O 0.30697 0.77852 0.28810 1.00000
  O3 O 0.23246 0.76624 0.99131 1.00000
  O4 O 0.70374 0.21420 0.71243 1.00000
  O5 O 0.77852 0.30697 0.28810 1.00000
  O6 O 0.76624 0.23246 0.99131 1.00000
  O7 O 0.21420 0.70374 0.71243 1.00000
  O8 O 0.52277 0.00696 0.18258 1.00000
  O9 O 0.33329 0.33329 0.51351 1.00000
  O10 O 0.67276 0.67276 0.48984 1.00000
  O11 O 0.00696 0.52277 0.18258 1.00000
  O12 O 0.00497 0.45513 0.82652 1.00000
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