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AcTlHg4

Alexandria ALEX

Alex-ID: agm005778253 · Space group: Cmcm (#63)

Basic Information

Formula
AcTlHg4
Alex-ID
agm005778253
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
339.73
ų
Cell a
9.7649
Å
Cell b
9.7649
Å
Cell c
5.2628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTlHg4
Ac
2.00 · 16.7%
Tl
2.00 · 16.7%
Hg
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.2389
eV/atom
Corrected total energy
-18.7034
eV
Raw total energy
-18.7034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
7.3821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1420_spg15

Decomposition

AcTlHg4

Computed at

2023-08-05 16:44:05.705393

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: agm005778253).

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 agm005778253
data_agm005778253
_cell_length_a     9.76490
_cell_length_b     9.76490
_cell_length_c     5.26282
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.39109
_cell_volume       339.73217
_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 0.37563 0.62437 0.25000 1.00000
  Ac2 Ac 0.62437 0.37563 0.75000 1.00000
  Tl1 Tl 0.87942 0.12058 0.25000 1.00000
  Tl2 Tl 0.12058 0.87942 0.75000 1.00000
  Hg1 Hg 0.21055 0.29637 0.75000 1.00000
  Hg2 Hg 0.05278 0.47350 0.75000 1.00000
  Hg3 Hg 0.29637 0.21055 0.25000 1.00000
  Hg4 Hg 0.47350 0.05278 0.25000 1.00000
  Hg5 Hg 0.78945 0.70363 0.25000 1.00000
  Hg6 Hg 0.70363 0.78945 0.75000 1.00000
  Hg7 Hg 0.94722 0.52650 0.25000 1.00000
  Hg8 Hg 0.52650 0.94722 0.75000 1.00000
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