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HgMo8

Alexandria ALEX

Alex-ID: agm005502876 · Space group: I4/mmm (#139)

Basic Information

Formula
HgMo8
Alex-ID
agm005502876
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
147.92
ų
Cell a
6.2174
Å
Cell b
6.2174
Å
Cell c
6.2174
Å
α angle
97.08
°
β angle
97.08
°
γ angle
138.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMo8
Hg
1.00 · 11.1%
Mo
8.00 · 88.9%

Energy & Stability

Energy above hull
0.4337
eV/atom
Formation energy
0.4337
eV/atom
Corrected total energy
-83.1067
eV
Raw total energy
-83.1067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
8.2433
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Mo Hg

Computed at

2023-03-19 14:00:00.485966

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: agm005502876).

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 agm005502876
data_agm005502876
_cell_length_a     6.21736
_cell_length_b     6.21736
_cell_length_c     6.21736
_cell_angle_alpha  97.07629
_cell_angle_beta   97.07629
_cell_angle_gamma  138.90480
_cell_volume       147.92499
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.33625 0.33625 1.00000
  Mo2 Mo 0.00000 0.66375 0.66375 1.00000
  Mo3 Mo 0.33625 0.00000 0.33625 1.00000
  Mo4 Mo 0.33593 0.33593 0.67186 1.00000
  Mo5 Mo 0.33593 0.66407 0.00000 1.00000
  Mo6 Mo 0.66375 0.00000 0.66375 1.00000
  Mo7 Mo 0.66407 0.33593 0.00000 1.00000
  Mo8 Mo 0.66407 0.66407 0.32814 1.00000
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