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Ac2HgSb4

Alexandria ALEX

Alex-ID: agm003451122 · Space group: P-4m2 (#115)

Basic Information

Formula
Ac2HgSb4
Alex-ID
agm003451122
Elements
3
Sites
7
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
229.28
ų
Cell a
4.5787
Å
Cell b
4.5787
Å
Cell c
10.9365
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2HgSb4
Ac
2.00 · 28.6%
Hg
1.00 · 14.3%
Sb
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.6954
eV/atom
Corrected total energy
-29.9353
eV
Raw total energy
-29.9353
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1058
eV
DOS at Fermi level
3.9878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_181_spg115

Decomposition

Sb Hg AcSb

Computed at

2022-02-19 11:03:30.047376

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: agm003451122).

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 agm003451122
data_agm003451122
_cell_length_a     4.57871
_cell_length_b     4.57871
_cell_length_c     10.93654
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.28035
_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 0.50000 0.00000 0.74436 1.00000
  Ac2 Ac 0.00000 0.50000 0.25564 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.16357 1.00000
  Sb2 Sb 0.00000 0.50000 0.83643 1.00000
  Sb3 Sb 0.50000 0.50000 0.50000 1.00000
  Sb4 Sb 0.00000 0.00000 0.50000 1.00000
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