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Mg2Hg2Sb2H

Alexandria ALEX

Alex-ID: agm006511706 · Space group: Fmm2 (#42)

Basic Information

Formula
Mg2Hg2Sb2H
Alex-ID
agm006511706
Elements
4
Sites
7
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
160.70
ų
Cell a
8.0069
Å
Cell b
7.9904
Å
Cell c
4.6999
Å
α angle
73.11
°
β angle
72.72
°
γ angle
34.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Hg2Sb2H
Mg
2.00 · 28.6%
Hg
2.00 · 28.6%
Sb
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1663
eV/atom
Formation energy
-0.0281
eV/atom
Corrected total energy
-15.5926
eV
Raw total energy
-15.5926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_553_spg69

Decomposition

Mg3Sb2 Sb Hg SbH3

Computed at

2024-03-01 18:31:04.882394

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: agm006511706).

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 agm006511706
data_agm006511706
_cell_length_a     8.00695
_cell_length_b     7.99043
_cell_length_c     4.69987
_cell_angle_alpha  73.10754
_cell_angle_beta   72.72264
_cell_angle_gamma  34.16982
_cell_volume       160.69834
_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
  Mg1 Mg 0.00460 0.99540 0.47244 1.00000
  Mg2 Mg 0.47244 0.52756 0.00460 1.00000
  Hg1 Hg 0.81461 0.83869 0.16131 1.00000
  Hg2 Hg 0.16131 0.18539 0.81461 1.00000
  Sb1 Sb 0.63358 0.61602 0.38398 1.00000
  Sb2 Sb 0.38398 0.36642 0.63358 1.00000
  H1 H 0.03099 0.96901 0.03099 1.00000
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