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Na4CaHg15

Alexandria ALEX

Alex-ID: agm006036364 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Na4CaHg15
Alex-ID
agm006036364
Elements
3
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
519.88
ų
Cell a
4.7035
Å
Cell b
4.7035
Å
Cell c
23.4994
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4CaHg15
Na
4.00 · 20.0%
Ca
1.00 · 5.0%
Hg
15.00 · 75.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.1788
eV/atom
Corrected total energy
-16.2674
eV
Raw total energy
-16.2674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0236
eV
DOS at Fermi level
8.9473
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C15_2_spg123

Decomposition

NaHg3 CaHg3

Computed at

2023-08-15 10:48:50.117780

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: agm006036364).

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 agm006036364
data_agm006036364
_cell_length_a     4.70354
_cell_length_b     4.70354
_cell_length_c     23.49937
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       519.88414
_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 0.00000 0.00000 0.20023 1.00000
  Na2 Na 0.00000 0.00000 0.39992 1.00000
  Na3 Na 0.00000 0.00000 0.60008 1.00000
  Na4 Na 0.00000 0.00000 0.79977 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.50000 0.50000 0.19826 1.00000
  Hg3 Hg 0.50000 0.50000 0.40007 1.00000
  Hg4 Hg 0.50000 0.50000 0.59993 1.00000
  Hg5 Hg 0.50000 0.50000 0.80174 1.00000
  Hg6 Hg 0.50000 0.00000 0.10080 1.00000
  Hg7 Hg 0.50000 0.00000 0.29977 1.00000
  Hg8 Hg 0.50000 0.00000 0.50000 1.00000
  Hg9 Hg 0.50000 0.00000 0.70023 1.00000
  Hg10 Hg 0.50000 0.00000 0.89920 1.00000
  Hg11 Hg 0.00000 0.50000 0.10080 1.00000
  Hg12 Hg 0.00000 0.50000 0.29977 1.00000
  Hg13 Hg 0.00000 0.50000 0.50000 1.00000
  Hg14 Hg 0.00000 0.50000 0.70023 1.00000
  Hg15 Hg 0.00000 0.50000 0.89920 1.00000
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