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Mn2VHgH6

Alexandria ALEX

Alex-ID: agm007707417 · Space group: C2/c (#15)

Basic Information

Formula
Mn2VHgH6
Alex-ID
agm007707417
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
172.85
ų
Cell a
5.8252
Å
Cell b
5.8252
Å
Cell c
5.2958
Å
α angle
79.63
°
β angle
79.63
°
γ angle
94.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VHgH6
Mn
4.00 · 20.0%
V
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2289
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-93.0578
eV
Raw total energy
-93.0578
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
6.6387
Total magnetisation
11.8569
μB

Additional Information

Prototype ID

ABC2D6_577_spg15

Decomposition

Mn4H3 VH2 Hg HgH4

Computed at

2024-02-08 10:13:43

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: agm007707417).

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 agm007707417
data_agm007707417
_cell_length_a     5.82518
_cell_length_b     5.82518
_cell_length_c     5.29582
_cell_angle_alpha  79.62808
_cell_angle_beta   79.62808
_cell_angle_gamma  94.16084
_cell_volume       172.85029
_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
  Mn1 Mn 0.90122 0.68760 0.89480 1.00000
  Mn2 Mn 0.31240 0.09878 0.60520 1.00000
  Mn3 Mn 0.09878 0.31240 0.10520 1.00000
  Mn4 Mn 0.68760 0.90122 0.39480 1.00000
  V1 V 0.55258 0.44742 0.25000 1.00000
  V2 V 0.44742 0.55258 0.75000 1.00000
  Hg1 Hg 0.15263 0.84737 0.25000 1.00000
  Hg2 Hg 0.84737 0.15263 0.75000 1.00000
  H1 H 0.51773 0.12657 0.30427 1.00000
  H2 H 0.87343 0.48227 0.19573 1.00000
  H3 H 0.48227 0.87343 0.69573 1.00000
  H4 H 0.12657 0.51773 0.80427 1.00000
  H5 H 0.67474 0.76545 0.11635 1.00000
  H6 H 0.23455 0.32526 0.38365 1.00000
  H7 H 0.32526 0.23455 0.88365 1.00000
  H8 H 0.76545 0.67474 0.61635 1.00000
  H9 H 0.44293 0.66600 0.41682 1.00000
  H10 H 0.33400 0.55707 0.08318 1.00000
  H11 H 0.55707 0.33400 0.58318 1.00000
  H12 H 0.66600 0.44293 0.91682 1.00000
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