Navigation

HEAS Data Platform · Materials Science Database

Na2CdInHg

Alexandria ALEX

Alex-ID: agm005010764 · Space group: Imm2 (#44)

Basic Information

Formula
Na2CdInHg
Alex-ID
agm005010764
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
134.74
ų
Cell a
3.3382
Å
Cell b
5.2826
Å
Cell c
8.2549
Å
α angle
108.66
°
β angle
101.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CdInHg
Na
2.00 · 40.0%
Cd
1.00 · 20.0%
In
1.00 · 20.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.0747
eV/atom
Corrected total energy
-7.0655
eV
Raw total energy
-7.0655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1698_spg44

Decomposition

NaIn2 NaCd2 NaHg

Computed at

2022-07-04 15:02:52.810656

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: agm005010764).

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 agm005010764
data_agm005010764
_cell_length_a     3.33825
_cell_length_b     5.28257
_cell_length_c     8.25488
_cell_angle_alpha  108.66090
_cell_angle_beta   101.66555
_cell_angle_gamma  90.00000
_cell_volume       134.74056
_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 0.28258 0.28258 0.56517 1.00000
  Na2 Na 0.91431 0.91431 0.82863 1.00000
  Cd1 Cd 0.49297 0.49297 0.98594 1.00000
  In1 In 0.69578 0.69578 0.39156 1.00000
  Hg1 Hg 0.59743 0.09743 0.19485 1.00000
Get direct link