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K4Nd3SmO8

Alexandria ALEX

Alex-ID: agm044123771 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4Nd3SmO8
Alex-ID
agm044123771
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
288.02
ų
Cell a
7.5740
Å
Cell b
7.5740
Å
Cell c
7.5740
Å
α angle
57.28
°
β angle
57.28
°
γ angle
57.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Nd3SmO8
K
4.00 · 25.0%
Nd
3.00 · 18.8%
Sm
1.00 · 6.3%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-2.9709
eV/atom
Corrected total energy
-110.6487
eV
Raw total energy
-105.0304
eV

Electronic Structure

Indirect band gap
3.7231
eV
Direct band gap
3.7231
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

KNdO2 KSmO2

Computed at

2024-11-08 13:40:07.591795

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: agm044123771).

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 agm044123771
data_agm044123771
_cell_length_a     7.57396
_cell_length_b     7.57396
_cell_length_c     7.57396
_cell_angle_alpha  57.28458
_cell_angle_beta   57.28458
_cell_angle_gamma  57.28458
_cell_volume       288.01513
_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 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  K4 K 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  O1 O 0.72854 0.72854 0.23329 1.00000
  O2 O 0.72854 0.23329 0.72854 1.00000
  O3 O 0.76960 0.76960 0.76960 1.00000
  O4 O 0.23329 0.72854 0.72854 1.00000
  O5 O 0.76671 0.27146 0.27146 1.00000
  O6 O 0.23040 0.23040 0.23040 1.00000
  O7 O 0.27146 0.76671 0.27146 1.00000
  O8 O 0.27146 0.27146 0.76671 1.00000
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