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AcSnHgH

Alexandria ALEX

Alex-ID: agm007491318 · Space group: P4/nmm (#129)

Basic Information

Formula
AcSnHgH
Alex-ID
agm007491318
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
181.92
ų
Cell a
4.7243
Å
Cell b
4.7243
Å
Cell c
8.1510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSnHgH
Ac
2.00 · 25.0%
Sn
2.00 · 25.0%
Hg
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0295
eV/atom
Formation energy
-0.5103
eV/atom
Corrected total energy
-27.5065
eV
Raw total energy
-27.5065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9185
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_86_spg31

Decomposition

AcSnH Hg

Computed at

2025-07-01 20:35:21

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: agm007491318).

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 agm007491318
data_agm007491318
_cell_length_a     4.72428
_cell_length_b     4.72428
_cell_length_c     8.15100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.92050
_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 0.84510 1.00000
  Ac2 Ac 0.00000 0.50000 0.15490 1.00000
  Sn1 Sn 0.00000 0.50000 0.72233 1.00000
  Sn2 Sn 0.50000 0.00000 0.27767 1.00000
  Hg1 Hg 0.50000 0.50000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.50000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
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