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HgMo2H7

Alexandria ALEX

Alex-ID: agm006204652 · Space group: P-1 (#2)

Basic Information

Formula
HgMo2H7
Alex-ID
agm006204652
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
83.15
ų
Cell a
8.0845
Å
Cell b
3.1880
Å
Cell c
3.3203
Å
α angle
85.46
°
β angle
99.17
°
γ angle
99.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HgMo2H7
H
7.00 · 70.0%
Mo
2.00 · 20.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1893
eV/atom
Formation energy
0.1176
eV/atom
Corrected total energy
-43.5251
eV
Raw total energy
-43.5251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8819
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_751_spg10

Decomposition

Mo2H3 HgH4

Computed at

2023-11-21 11:52:57

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: agm006204652).

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 agm006204652
data_agm006204652
_cell_length_a     8.08445
_cell_length_b     3.18802
_cell_length_c     3.32032
_cell_angle_alpha  85.45858
_cell_angle_beta   99.16525
_cell_angle_gamma  99.73620
_cell_volume       83.14643
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.24235 0.60037 0.22143 1.00000
  H3 H 0.59545 0.29212 0.11536 1.00000
  H4 H 0.40455 0.70788 0.88464 1.00000
  H5 H 0.74822 0.89984 0.37581 1.00000
  H6 H 0.25178 0.10016 0.62419 1.00000
  H7 H 0.75765 0.39963 0.77857 1.00000
  Mo1 Mo 0.63652 0.84142 0.82976 1.00000
  Mo2 Mo 0.36348 0.15858 0.17024 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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