Na2CdH4(SeO4)2

Alexandria ALEX

Alex-ID: agm006292986 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Na2CdH4(SeO4)2

Alex-ID

agm006292986

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

232.61

Å³

Cell a

6.4107

Cell b

6.4054

Cell c

7.1152

α angle

86.67

β angle

126.71

γ angle

96.67

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Na2CdH4(SeO4)2

2.00 · 11.8%

1.00 · 5.9%

4.00 · 23.5%

2.00 · 11.8%

8.00 · 47.1%

Energy & Stability

Energy above hull

0.0837

eV/atom

Formation energy

-1.4712

eV/atom

Corrected total energy

-88.1780

Raw total energy

-82.5597

Electronic Structure

Indirect band gap

3.6282

Direct band gap

3.6633

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D4E8_22_spg2

Decomposition

Na2CdH4(SeO4)2

Computed at

2024-11-15 00:41:06.377009

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: agm006292986).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006292986
data_agm006292986
_cell_length_a     6.41070
_cell_length_b     6.40544
_cell_length_c     7.11523
_cell_angle_alpha  86.67426
_cell_angle_beta   126.71350
_cell_angle_gamma  96.67166
_cell_volume       232.60774
_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 0.10565 0.77928 0.11720 1.00000
  Na2 Na 0.89435 0.22072 0.88280 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.25010 0.38329 0.38494 1.00000
  H2 H 0.74990 0.61671 0.61506 1.00000
  H3 H 0.65593 0.93509 0.04589 1.00000
  H4 H 0.34407 0.06491 0.95411 1.00000
  Se1 Se 0.40140 0.58562 0.71706 1.00000
  Se2 Se 0.59860 0.41438 0.28294 1.00000
  O1 O 0.31442 0.79271 0.53482 1.00000
  O2 O 0.68558 0.20729 0.46518 1.00000
  O3 O 0.78017 0.63766 0.48752 1.00000
  O4 O 0.21983 0.36234 0.51248 1.00000
  O5 O 0.28715 0.44094 0.18848 1.00000
  O6 O 0.71285 0.55906 0.81152 1.00000
  O7 O 0.16715 0.99538 0.87181 1.00000
  O8 O 0.83285 0.00462 0.12819 1.00000

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