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Ac2SiHgGe

Alexandria ALEX

Alex-ID: agm005000533 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ac2SiHgGe
Alex-ID
agm005000533
Elements
4
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
300.01
ų
Cell a
4.6963
Å
Cell b
7.6102
Å
Cell c
8.3942
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SiHgGe
Ac
4.00 · 40.0%
Si
2.00 · 20.0%
Hg
2.00 · 20.0%
Ge
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
-0.5058
eV/atom
Corrected total energy
-42.2946
eV
Raw total energy
-42.2946
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7749
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABCD2_1543_spg11

Decomposition

Ac2HgGe2 Ac2Si2Hg

Computed at

2022-07-05 04:08:39.413268

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: agm005000533).

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 agm005000533
data_agm005000533
_cell_length_a     4.69633
_cell_length_b     7.61021
_cell_length_c     8.39422
_cell_angle_alpha  89.99300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       300.01034
_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 0.75000 0.76351 0.50610 1.00000
  Ac2 Ac 0.75000 0.76360 0.99372 1.00000
  Ac3 Ac 0.25000 0.23649 0.49390 1.00000
  Ac4 Ac 0.25000 0.23640 0.00628 1.00000
  Si1 Si 0.25000 0.58710 0.75002 1.00000
  Si2 Si 0.75000 0.41290 0.24998 1.00000
  Hg1 Hg 0.25000 0.61875 0.24983 1.00000
  Hg2 Hg 0.75000 0.38125 0.75017 1.00000
  Ge1 Ge 0.25000 0.91079 0.75001 1.00000
  Ge2 Ge 0.75000 0.08921 0.24999 1.00000
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