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Hg4Mo

Alexandria ALEX

Alex-ID: agm005526751 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula
Hg4Mo
Alex-ID
agm005526751
Elements
2
Sites
20
Space group
I-43m (#217)
Crystal system
cubic
Volume
515.67
ų
Cell a
8.7498
Å
Cell b
8.7498
Å
Cell c
8.7498
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hg4Mo
Mo
4.00 · 20.0%
Hg
16.00 · 80.0%

Energy & Stability

Energy above hull
0.4026
eV/atom
Formation energy
0.4026
eV/atom
Corrected total energy
-41.0470
eV
Raw total energy
-41.0470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6166
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_2154_spg217

Decomposition

Mo Hg

Computed at

2023-08-23 08:12:46

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: agm005526751).

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 agm005526751
data_agm005526751
_cell_length_a     8.74979
_cell_length_b     8.74979
_cell_length_c     8.74979
_cell_angle_alpha  109.47118
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       515.66895
_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
  Mo1 Mo 0.82598 0.82598 0.82598 1.00000
  Mo2 Mo 0.00000 0.00000 0.17402 1.00000
  Mo3 Mo 0.00000 0.17402 0.00000 1.00000
  Mo4 Mo 0.17402 0.00000 0.00000 1.00000
  Hg1 Hg 0.48559 0.48559 0.48559 1.00000
  Hg2 Hg 1.00000 1.00000 0.51441 1.00000
  Hg3 Hg 1.00000 0.51441 1.00000 1.00000
  Hg4 Hg 0.51441 0.00000 0.00000 1.00000
  Hg5 Hg 1.00000 0.34009 0.34009 1.00000
  Hg6 Hg 0.00000 0.65991 0.65991 1.00000
  Hg7 Hg 0.34009 1.00000 0.34009 1.00000
  Hg8 Hg 0.65991 0.00000 0.65991 1.00000
  Hg9 Hg 0.34009 0.34009 1.00000 1.00000
  Hg10 Hg 0.65991 0.65991 0.00000 1.00000
  Hg11 Hg 0.50000 0.24996 0.74996 1.00000
  Hg12 Hg 0.50000 0.75004 0.25004 1.00000
  Hg13 Hg 0.74996 0.50000 0.24996 1.00000
  Hg14 Hg 0.25004 0.50000 0.75004 1.00000
  Hg15 Hg 0.24996 0.74996 0.50000 1.00000
  Hg16 Hg 0.75004 0.25004 0.50000 1.00000
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