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Na4YCdO3

Alexandria ALEX

Alex-ID: agm085770170 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Na4YCdO3
Alex-ID
agm085770170
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
192.00
ų
Cell a
6.0464
Å
Cell b
6.0505
Å
Cell c
5.9037
Å
α angle
90.22
°
β angle
91.10
°
γ angle
117.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4YCdO3
Na
4.00 · 44.4%
Y
1.00 · 11.1%
Cd
1.00 · 11.1%
O
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2412
eV/atom
Formation energy
-1.6547
eV/atom
Corrected total energy
-42.4298
eV
Raw total energy
-40.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4961
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_291_spg65

Decomposition

Na6Cd7 NaYO2 Na2O Na

Computed at

2025-02-23 08:10:36

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: agm085770170).

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 agm085770170
data_agm085770170
_cell_length_a     6.04644
_cell_length_b     6.05050
_cell_length_c     5.90365
_cell_angle_alpha  90.21734
_cell_angle_beta   91.09597
_cell_angle_gamma  117.22233
_cell_volume       192.00269
_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
  Na1 Na 0.75729 0.41668 0.36408 1.00000
  Na2 Na 0.13020 0.44618 0.74683 1.00000
  Na3 Na 0.41356 0.75822 0.36386 1.00000
  Na4 Na 0.44860 0.12826 0.74544 1.00000
  Y1 Y 0.81267 0.81092 0.75291 1.00000
  Cd1 Cd 0.04319 0.04709 0.26255 1.00000
  O1 O 0.78816 0.10169 0.57162 1.00000
  O2 O 0.10226 0.78767 0.57355 1.00000
  O3 O 0.50408 0.50328 0.61917 1.00000
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