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KNd2AgO5

Alexandria ALEX

Alex-ID: agm005145236 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
KNd2AgO5
Alex-ID
agm005145236
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
280.57
ų
Cell a
6.0050
Å
Cell b
6.8354
Å
Cell c
6.8354
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNd2AgO5
K
2.00 · 11.1%
Nd
4.00 · 22.2%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-2.5158
eV/atom
Corrected total energy
-121.8627
eV
Raw total energy
-114.8398
eV

Electronic Structure

Indirect band gap
0.6761
eV
Direct band gap
0.7894
eV
DOS at Fermi level
-0.3053
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_70_spg127

Decomposition

KAgO2 Nd2O3

Computed at

2023-01-17 12:09:55.788246

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: agm005145236).

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 agm005145236
data_agm005145236
_cell_length_a     6.00501
_cell_length_b     6.83536
_cell_length_c     6.83536
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.56682
_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 0.50000 0.50000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.67704 0.17704 1.00000
  Nd2 Nd 0.50000 0.17704 0.32296 1.00000
  Nd3 Nd 0.50000 0.82296 0.67704 1.00000
  Nd4 Nd 0.50000 0.32296 0.82296 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25612 0.13477 0.63477 1.00000
  O4 O 0.25612 0.86523 0.36523 1.00000
  O5 O 0.25612 0.36523 0.13477 1.00000
  O6 O 0.25612 0.63477 0.86523 1.00000
  O7 O 0.74388 0.13477 0.63477 1.00000
  O8 O 0.74388 0.63477 0.86523 1.00000
  O9 O 0.74388 0.86523 0.36523 1.00000
  O10 O 0.74388 0.36523 0.13477 1.00000
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