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Na2Cd5Hg3

Alexandria ALEX

Alex-ID: agm005605274 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Na2Cd5Hg3
Alex-ID
agm005605274
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
502.05
ų
Cell a
4.9288
Å
Cell b
7.3339
Å
Cell c
14.1058
Å
α angle
90.00
°
β angle
100.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd5Hg3
Na
4.00 · 20.0%
Cd
10.00 · 50.0%
Hg
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
-0.0780
eV/atom
Corrected total energy
-18.2366
eV
Raw total energy
-18.2366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
5.2285
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_283_spg36

Decomposition

Na2Cd11 NaHg2 Cd

Computed at

2023-06-24 23:06:13.347361

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: agm005605274).

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 agm005605274
data_agm005605274
_cell_length_a     4.92878
_cell_length_b     7.33394
_cell_length_c     14.10584
_cell_angle_alpha  90.00000
_cell_angle_beta   100.06162
_cell_angle_gamma  90.00000
_cell_volume       502.04723
_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 0.48040 0.84207 0.96079 1.00000
  Na2 Na 0.19345 0.63224 0.38691 1.00000
  Na3 Na 0.80655 0.13224 0.61309 1.00000
  Na4 Na 0.51960 0.34207 0.03921 1.00000
  Cd1 Cd 0.40191 0.50137 0.80383 1.00000
  Cd2 Cd 0.29876 0.39549 0.59751 1.00000
  Cd3 Cd 0.70124 0.89549 0.40249 1.00000
  Cd4 Cd 0.12187 0.28647 0.24374 1.00000
  Cd5 Cd 0.30445 0.81554 0.60889 1.00000
  Cd6 Cd 0.93718 0.15057 0.87436 1.00000
  Cd7 Cd 0.69555 0.31554 0.39111 1.00000
  Cd8 Cd 0.87813 0.78647 0.75626 1.00000
  Cd9 Cd 0.06282 0.65057 0.12564 1.00000
  Cd10 Cd 0.59809 0.00137 0.19617 1.00000
  Hg1 Hg 0.77452 0.60207 0.54904 1.00000
  Hg2 Hg 0.61906 0.59413 0.23811 1.00000
  Hg3 Hg 0.03718 0.04487 0.07435 1.00000
  Hg4 Hg 0.22548 0.10207 0.45096 1.00000
  Hg5 Hg 0.96282 0.54487 0.92565 1.00000
  Hg6 Hg 0.38094 0.09413 0.76189 1.00000
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