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Mn6V2H

Alexandria ALEX

Alex-ID: agm006569367 · Space group: I4/mmm (#139)

Basic Information

Formula
Mn6V2H
Alex-ID
agm006569367
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.13
ų
Cell a
5.2817
Å
Cell b
5.2817
Å
Cell c
5.2817
Å
α angle
124.00
°
β angle
124.00
°
γ angle
83.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6V2H
Mn
6.00 · 66.7%
V
2.00 · 22.2%
H
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1667
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-76.3096
eV
Raw total energy
-76.3096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
9.7980
Total magnetisation
8.1297
μB

Additional Information

Prototype ID

AB2C6_372_spg148

Decomposition

Mn2H MnV Mn

Computed at

2025-04-28 18:47:10

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: agm006569367).

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 agm006569367
data_agm006569367
_cell_length_a     5.28169
_cell_length_b     5.28169
_cell_length_c     5.28169
_cell_angle_alpha  124.00188
_cell_angle_beta   124.00188
_cell_angle_gamma  83.19791
_cell_volume       97.13190
_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 0.25102 0.25102 0.00000 1.00000
  Mn2 Mn 0.24358 0.24358 0.48715 1.00000
  Mn3 Mn 0.75642 0.75642 0.51285 1.00000
  Mn4 Mn 0.75642 0.24358 0.00000 1.00000
  Mn5 Mn 0.24358 0.75642 0.00000 1.00000
  Mn6 Mn 0.74898 0.74898 0.00000 1.00000
  V1 V 0.25000 0.75000 0.50000 1.00000
  V2 V 0.75000 0.25000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
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