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Na2CdInHg5

Alexandria ALEX

Alex-ID: agm005176319 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Na2CdInHg5
Alex-ID
agm005176319
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
497.94
ų
Cell a
8.1454
Å
Cell b
8.1454
Å
Cell c
9.4605
Å
α angle
115.50
°
β angle
115.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdInHg5
Na
4.00 · 22.2%
Cd
2.00 · 11.1%
In
2.00 · 11.1%
Hg
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-16.2367
eV
Raw total energy
-16.2367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Cd4In3 CdIn6 NaHg3 NaHg2

Computed at

2023-01-16 09:02:11.442821

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: agm005176319).

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 agm005176319
data_agm005176319
_cell_length_a     8.14537
_cell_length_b     8.14537
_cell_length_c     9.46047
_cell_angle_alpha  115.49898
_cell_angle_beta   115.49898
_cell_angle_gamma  90.00000
_cell_volume       497.94254
_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 0.12371 0.37629 0.00000 1.00000
  Na2 Na 0.62371 0.12371 0.00000 1.00000
  Na3 Na 0.37629 0.87629 1.00000 1.00000
  Na4 Na 0.87629 0.62371 0.00000 1.00000
  Cd1 Cd 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
  In1 In 0.25000 0.25000 0.50000 1.00000
  In2 In 0.75000 0.75000 0.50000 1.00000
  Hg1 Hg 0.93669 0.43669 0.28353 1.00000
  Hg2 Hg 0.65316 0.15316 0.71647 1.00000
  Hg3 Hg 0.06331 0.56331 0.71647 1.00000
  Hg4 Hg 0.15316 0.06331 0.71647 1.00000
  Hg5 Hg 0.56331 0.65316 0.71647 1.00000
  Hg6 Hg 0.84684 0.93669 0.28353 1.00000
  Hg7 Hg 0.43669 0.34684 0.28353 1.00000
  Hg8 Hg 0.34684 0.84684 0.28353 1.00000
  Hg9 Hg 0.50000 0.50000 0.00000 1.00000
  Hg10 Hg 0.00000 0.00000 0.00000 1.00000
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