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AcLa5InHg2

Alexandria ALEX

Alex-ID: agm005147167 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
AcLa5InHg2
Alex-ID
agm005147167
Elements
4
Sites
18
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
634.80
ų
Cell a
10.5497
Å
Cell b
7.7571
Å
Cell c
7.7571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5InHg2
Ac
2.00 · 11.1%
La
10.00 · 55.6%
In
2.00 · 11.1%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1404
eV/atom
Formation energy
-0.2005
eV/atom
Corrected total energy
-68.0836
eV
Raw total energy
-68.0836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.6204
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

ABC2D5_203_spg127

Decomposition

La3In LaHg Ac

Computed at

2023-01-07 22:55:00.953673

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: agm005147167).

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 agm005147167
data_agm005147167
_cell_length_a     10.54968
_cell_length_b     7.75710
_cell_length_c     7.75710
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       634.80194
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.00000 1.00000
  La3 La 0.25433 0.18813 0.68813 1.00000
  La4 La 0.25433 0.81187 0.31187 1.00000
  La5 La 0.25433 0.31187 0.18813 1.00000
  La6 La 0.25433 0.68813 0.81187 1.00000
  La7 La 0.74567 0.18813 0.68813 1.00000
  La8 La 0.74567 0.68813 0.81187 1.00000
  La9 La 0.74567 0.81187 0.31187 1.00000
  La10 La 0.74567 0.31187 0.18813 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.50000 0.62751 0.12751 1.00000
  Hg2 Hg 0.50000 0.12751 0.37249 1.00000
  Hg3 Hg 0.50000 0.87249 0.62751 1.00000
  Hg4 Hg 0.50000 0.37249 0.87249 1.00000
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