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NaAc2LaHg4

Alexandria ALEX

Alex-ID: agm017884615 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
NaAc2LaHg4
Alex-ID
agm017884615
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
246.26
ų
Cell a
9.7542
Å
Cell b
9.7542
Å
Cell c
9.7542
Å
α angle
33.09
°
β angle
33.09
°
γ angle
33.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaAc2LaHg4
Na
1.00 · 12.5%
Ac
2.00 · 25.0%
La
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
-0.4070
eV/atom
Corrected total energy
-19.1631
eV
Raw total energy
-19.1631
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
7.4074
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

NaAc5Hg6 NaLa3Hg4 NaAc2Hg3

Computed at

2024-11-07 23:34:07.611467

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: agm017884615).

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 agm017884615
data_agm017884615
_cell_length_a     9.75418
_cell_length_b     9.75418
_cell_length_c     9.75418
_cell_angle_alpha  33.09425
_cell_angle_beta   33.09425
_cell_angle_gamma  33.09425
_cell_volume       246.26380
_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 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.75424 0.75424 0.75424 1.00000
  Ac2 Ac 0.24576 0.24576 0.24576 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.37370 0.37370 0.37370 1.00000
  Hg2 Hg 0.87635 0.87635 0.87635 1.00000
  Hg3 Hg 0.12365 0.12365 0.12365 1.00000
  Hg4 Hg 0.62630 0.62630 0.62630 1.00000
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