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NaCdSeO4

Alexandria ALEX

Alex-ID: agm005056005 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
NaCdSeO4
Alex-ID
agm005056005
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
193.13
ų
Cell a
6.5563
Å
Cell b
6.4619
Å
Cell c
6.4619
Å
α angle
60.70
°
β angle
59.52
°
γ angle
59.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCdSeO4
Na
2.00 · 14.3%
Cd
2.00 · 14.3%
Se
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-1.3529
eV/atom
Corrected total energy
-70.0731
eV
Raw total energy
-64.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5660
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Na2SeO4 CdSeO3 CdO

Computed at

2022-07-16 04:53:01.964686

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: agm005056005).

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 agm005056005
data_agm005056005
_cell_length_a     6.55633
_cell_length_b     6.46194
_cell_length_c     6.46194
_cell_angle_alpha  60.69761
_cell_angle_beta   59.51561
_cell_angle_gamma  59.51561
_cell_volume       193.13263
_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 0.00000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.50000 0.50000 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.63793 0.61207 0.11207 1.00000
  Se2 Se 0.36207 0.38793 0.88793 1.00000
  O1 O 0.73944 0.76728 0.75385 1.00000
  O2 O 0.26056 0.74615 0.73272 1.00000
  O3 O 0.73944 0.25385 0.26728 1.00000
  O4 O 0.26056 0.23272 0.24615 1.00000
  O5 O 0.31474 0.72304 0.22304 1.00000
  O6 O 0.73918 0.72304 0.22304 1.00000
  O7 O 0.26082 0.27696 0.77696 1.00000
  O8 O 0.68526 0.27696 0.77696 1.00000
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