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Ho6VHg2H

Alexandria ALEX

Alex-ID: agm007234777 · Space group: Fm-3m (#225)

Basic Information

Formula
Ho6VHg2H
Alex-ID
agm007234777
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
253.95
ų
Cell a
7.1081
Å
Cell b
7.1081
Å
Cell c
7.1081
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho6VHg2H
Ho
6.00 · 60.0%
V
1.00 · 10.0%
Hg
2.00 · 20.0%
H
1.00 · 10.0%

Energy & Stability

Energy above hull
0.4241
eV/atom
Formation energy
0.0998
eV/atom
Corrected total energy
-39.5530
eV
Raw total energy
-39.5530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0121
Total magnetisation
1.0106
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Ho2Hg HoH2 Ho V

Computed at

2024-05-29 10:52:59.215750

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: agm007234777).

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 agm007234777
data_agm007234777
_cell_length_a     7.10813
_cell_length_b     7.10813
_cell_length_c     7.10813
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       253.95149
_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
  Ho1 Ho 0.74176 0.74176 0.25824 1.00000
  Ho2 Ho 0.74176 0.25824 0.25824 1.00000
  Ho3 Ho 0.74176 0.25824 0.74176 1.00000
  Ho4 Ho 0.25824 0.74176 0.25824 1.00000
  Ho5 Ho 0.25824 0.74176 0.74176 1.00000
  Ho6 Ho 0.25824 0.25824 0.74176 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
  Hg2 Hg 0.25000 0.25000 0.25000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
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