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Mn3VH

Alexandria ALEX

Alex-ID: agm007404449 · Space group: P2/m (#10)

Basic Information

Formula
Mn3VH
Alex-ID
agm007404449
Elements
3
Sites
10
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
96.53
ų
Cell a
3.9613
Å
Cell b
4.9823
Å
Cell c
5.0088
Å
α angle
77.55
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3VH
Mn
6.00 · 60.0%
V
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.0565
eV/atom
Corrected total energy
-80.2990
eV
Raw total energy
-80.2990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
10.6607
Total magnetisation
4.5206
μB

Additional Information

Prototype ID

ABC3_1193_spg2

Decomposition

Mn2H MnV

Computed at

2025-05-28 06:37:31

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: agm007404449).

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 agm007404449
data_agm007404449
_cell_length_a     3.96132
_cell_length_b     4.98233
_cell_length_c     5.00881
_cell_angle_alpha  77.55088
_cell_angle_beta   90.00188
_cell_angle_gamma  90.00170
_cell_volume       96.53254
_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 0.11348 0.51761 0.50816 1.00000
  Mn2 Mn 0.61335 0.78863 0.21121 1.00000
  Mn3 Mn 0.11339 0.51703 0.00691 1.00000
  Mn4 Mn 0.11344 0.05992 0.41595 1.00000
  Mn5 Mn 0.11351 0.05977 0.91447 1.00000
  Mn6 Mn 0.61352 0.28824 0.71151 1.00000
  V1 V 0.61325 0.78841 0.71126 1.00000
  V2 V 0.61329 0.28858 0.21151 1.00000
  H1 H 0.11152 0.78864 0.21123 1.00000
  H2 H 0.11321 0.78855 0.71153 1.00000
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