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NaMgCdHg4

Alexandria ALEX

Alex-ID: agm005057461 · Space group: Cmcm (#63)

Basic Information

Formula
NaMgCdHg4
Alex-ID
agm005057461
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
377.93
ų
Cell a
6.1440
Å
Cell b
6.4197
Å
Cell c
10.0621
Å
α angle
90.00
°
β angle
107.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaMgCdHg4
Na
2.00 · 14.3%
Mg
2.00 · 14.3%
Cd
2.00 · 14.3%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0973
eV/atom
Formation energy
-0.0444
eV/atom
Corrected total energy
-11.1840
eV
Raw total energy
-11.1840
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0454
eV
DOS at Fermi level
4.5644
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_589_spg63

Decomposition

NaHg3 MgHg Cd

Computed at

2022-07-15 14:53:17.497443

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: agm005057461).

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 agm005057461
data_agm005057461
_cell_length_a     6.14396
_cell_length_b     6.41970
_cell_length_c     10.06213
_cell_angle_alpha  90.00000
_cell_angle_beta   107.77627
_cell_angle_gamma  90.00000
_cell_volume       377.92606
_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 0.57451 0.75000 0.14902 1.00000
  Na2 Na 0.42549 0.25000 0.85098 1.00000
  Mg1 Mg 0.14724 0.25000 0.29449 1.00000
  Mg2 Mg 0.85276 0.75000 0.70551 1.00000
  Cd1 Cd 0.14392 0.75000 0.28784 1.00000
  Cd2 Cd 0.85608 0.25000 0.71216 1.00000
  Hg1 Hg 0.00430 0.25000 0.00859 1.00000
  Hg2 Hg 0.39085 0.75000 0.78171 1.00000
  Hg3 Hg 0.99570 0.75000 0.99141 1.00000
  Hg4 Hg 0.60915 0.25000 0.21829 1.00000
  Hg5 Hg 0.50000 0.50000 0.50000 1.00000
  Hg6 Hg 0.00000 0.00000 0.50000 1.00000
  Hg7 Hg 0.50000 0.00000 0.50000 1.00000
  Hg8 Hg 0.00000 0.50000 0.50000 1.00000
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