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Ac3LaHg3

Alexandria ALEX

Alex-ID: agm005994050 · Space group: Cmmm (#65)

Basic Information

Formula
Ac3LaHg3
Alex-ID
agm005994050
Elements
3
Sites
14
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
498.18
ų
Cell a
7.9340
Å
Cell b
7.9340
Å
Cell c
7.9160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
88.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaHg3
Ac
6.00 · 42.9%
La
2.00 · 14.3%
Hg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-0.3077
eV/atom
Corrected total energy
-40.9783
eV
Raw total energy
-40.9783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
17.3860
Total magnetisation
1.3472
μB

Additional Information

Prototype ID

AB3C3_294_spg65

Decomposition

LaHg Ac AcHg

Computed at

2023-08-06 04:08:46.298508

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: agm005994050).

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 agm005994050
data_agm005994050
_cell_length_a     7.93396
_cell_length_b     7.93396
_cell_length_c     7.91602
_cell_angle_alpha  90.00012
_cell_angle_beta   90.00014
_cell_angle_gamma  88.76045
_cell_volume       498.17798
_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 0.26014 0.26014 0.50004 1.00000
  Ac2 Ac 0.24326 0.75674 0.50000 1.00000
  Ac3 Ac 0.75674 0.24326 0.50000 1.00000
  Ac4 Ac 0.27317 0.72683 0.00000 1.00000
  Ac5 Ac 0.72683 0.27317 1.00000 1.00000
  Ac6 Ac 0.73986 0.73986 0.49996 1.00000
  La1 La 0.23687 0.23687 0.00004 1.00000
  La2 La 0.76313 0.76313 0.99996 1.00000
  Hg1 Hg 0.00004 0.00004 0.75885 1.00000
  Hg2 Hg 0.49998 0.00001 0.24282 1.00000
  Hg3 Hg 0.00001 0.49998 0.24282 1.00000
  Hg4 Hg 0.50002 0.99999 0.75718 1.00000
  Hg5 Hg 0.99999 0.50002 0.75718 1.00000
  Hg6 Hg 0.99996 0.99996 0.24115 1.00000
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