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HgGeSb

Alexandria ALEX

Alex-ID: agm005694931 · Space group: P1 (#1)

Basic Information

Formula
HgGeSb
Alex-ID
agm005694931
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
180.94
ų
Cell a
3.8721
Å
Cell b
8.3237
Å
Cell c
6.4367
Å
α angle
93.27
°
β angle
95.53
°
γ angle
61.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgGeSb
Hg
2.00 · 33.3%
Ge
2.00 · 33.3%
Sb
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
0.2027
eV/atom
Corrected total energy
-16.9852
eV
Raw total energy
-16.9852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1135
eV
DOS at Fermi level
1.9453
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10845_spg1

Decomposition

Hg Ge Sb

Computed at

2023-06-17 13:56:59.618637

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: agm005694931).

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 agm005694931
data_agm005694931
_cell_length_a     3.87208
_cell_length_b     8.32368
_cell_length_c     6.43675
_cell_angle_alpha  93.26574
_cell_angle_beta   95.53354
_cell_angle_gamma  61.20591
_cell_volume       180.94498
_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
  Hg1 Hg 0.48201 0.81602 0.09905 1.00000
  Hg2 Hg 0.92942 0.30259 0.14601 1.00000
  Ge1 Ge 0.65592 0.41944 0.52021 1.00000
  Ge2 Ge 0.16442 0.93632 0.72104 1.00000
  Sb1 Sb 0.84262 0.70824 0.50764 1.00000
  Sb2 Sb 0.36683 0.22421 0.77435 1.00000
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