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AcLa6Hg

Alexandria ALEX

Alex-ID: agm005778574 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AcLa6Hg
Alex-ID
agm005778574
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
278.85
ų
Cell a
5.1642
Å
Cell b
5.1642
Å
Cell c
10.4560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa6Hg
Ac
1.00 · 12.5%
La
6.00 · 75.0%
Hg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.0721
eV/atom
Corrected total energy
-34.6112
eV
Raw total energy
-34.6112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5643
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

La2Hg AcLa11 Ac

Computed at

2023-07-24 22:10:40.097201

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: agm005778574).

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 agm005778574
data_agm005778574
_cell_length_a     5.16423
_cell_length_b     5.16423
_cell_length_c     10.45598
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.85359
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.26095 1.00000
  La4 La 0.50000 0.00000 0.73905 1.00000
  La5 La 0.00000 0.50000 0.26095 1.00000
  La6 La 0.00000 0.50000 0.73905 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
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