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KNd2AlO5

Alexandria ALEX

Alex-ID: agm005146089 · Space group: I4/mcm (#140)

Basic Information

Formula
KNd2AlO5
Alex-ID
agm005146089
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
258.85
ų
Cell a
6.8414
Å
Cell b
6.8414
Å
Cell c
7.3477
Å
α angle
117.75
°
β angle
117.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd2AlO5
K
2.00 · 11.1%
Nd
4.00 · 22.2%
Al
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-3.3165
eV/atom
Corrected total energy
-138.0640
eV
Raw total energy
-131.0411
eV

Electronic Structure

Indirect band gap
3.5105
eV
Direct band gap
3.5105
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

KAlO2 Nd2O3

Computed at

2023-01-17 06:01:13.472913

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: agm005146089).

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 agm005146089
data_agm005146089
_cell_length_a     6.84144
_cell_length_b     6.84144
_cell_length_c     7.34767
_cell_angle_alpha  117.74594
_cell_angle_beta   117.74594
_cell_angle_gamma  90.00000
_cell_volume       258.85322
_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 0.25000 0.25000 0.50000 1.00000
  K2 K 0.75000 0.75000 0.50000 1.00000
  Nd1 Nd 0.18206 0.31794 0.00000 1.00000
  Nd2 Nd 0.68206 0.18206 0.00000 1.00000
  Nd3 Nd 0.31794 0.81794 1.00000 1.00000
  Nd4 Nd 0.81794 0.68206 0.00000 1.00000
  Al1 Al 0.25000 0.75000 0.50000 1.00000
  Al2 Al 0.75000 0.25000 0.50000 1.00000
  O1 O 0.00504 0.50504 0.27674 1.00000
  O2 O 0.72830 0.22830 0.72326 1.00000
  O3 O 0.99496 0.49496 0.72326 1.00000
  O4 O 0.22830 0.99496 0.72326 1.00000
  O5 O 0.49496 0.72830 0.72326 1.00000
  O6 O 0.77170 0.00504 0.27674 1.00000
  O7 O 0.50504 0.27170 0.27674 1.00000
  O8 O 0.27170 0.77170 0.27674 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
  O10 O 0.00000 0.00000 0.00000 1.00000
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