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Ac3LaHg

Alexandria ALEX

Alex-ID: agm005776377 · Space group: C2/m (#12)

Basic Information

Formula
Ac3LaHg
Alex-ID
agm005776377
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
387.69
ų
Cell a
6.8397
Å
Cell b
6.8397
Å
Cell c
11.4155
Å
α angle
83.06
°
β angle
83.06
°
γ angle
47.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaHg
Ac
6.00 · 60.0%
La
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.1367
eV/atom
Corrected total energy
-36.5949
eV
Raw total energy
-36.5949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
15.2857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5819_spg12

Decomposition

LaHg Ac

Computed at

2023-07-09 11:00:43.781181

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: agm005776377).

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 agm005776377
data_agm005776377
_cell_length_a     6.83971
_cell_length_b     6.83971
_cell_length_c     11.41554
_cell_angle_alpha  83.06424
_cell_angle_beta   83.06424
_cell_angle_gamma  47.08317
_cell_volume       387.69070
_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 0.96753 0.96753 0.34152 1.00000
  Ac2 Ac 0.03247 0.03247 0.65848 1.00000
  Ac3 Ac 0.60275 0.60275 0.10720 1.00000
  Ac4 Ac 0.39725 0.39725 0.89280 1.00000
  Ac5 Ac 0.72235 0.72235 0.76641 1.00000
  Ac6 Ac 0.27765 0.27765 0.23359 1.00000
  La1 La 0.34073 0.34073 0.55341 1.00000
  La2 La 0.65927 0.65927 0.44659 1.00000
  Hg1 Hg 0.11761 0.11761 0.92988 1.00000
  Hg2 Hg 0.88239 0.88239 0.07012 1.00000
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