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VHgMo2

Alexandria ALEX

Alex-ID: agm002901697 · Space group: I-42d (#122)

Basic Information

Formula
VHgMo2
Alex-ID
agm002901697
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
143.73
ų
Cell a
3.8328
Å
Cell b
3.8328
Å
Cell c
10.1528
Å
α angle
79.12
°
β angle
79.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VHgMo2
Mo
4.00 · 50.0%
Hg
2.00 · 25.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.9767
eV/atom
Formation energy
0.8730
eV/atom
Corrected total energy
-55.2993
eV
Raw total energy
-55.2993
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.8242
Total magnetisation
3.2714
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

VMo2 Hg

Computed at

2020-06-29 13:43:49

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: agm002901697).

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 agm002901697
data_agm002901697
_cell_length_a     3.83276
_cell_length_b     3.83276
_cell_length_c     10.15277
_cell_angle_alpha  79.11991
_cell_angle_beta   79.11991
_cell_angle_gamma  90.00000
_cell_volume       143.73253
_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 0.59457 0.12500 0.25000 1.00000
  Mo2 Mo 0.15543 0.62500 0.25000 1.00000
  Mo3 Mo 0.37500 0.40543 0.75000 1.00000
  Mo4 Mo 0.87500 0.84457 0.75000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.75000 0.25000 0.50000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
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