Navigation

HEAS Data Platform · Materials Science Database

Mn2VHRu

Alexandria ALEX

Alex-ID: agm007380334 · Space group: Imm2 (#44)

Basic Information

Formula
Mn2VHRu
Alex-ID
agm007380334
Elements
4
Sites
5
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
55.46
ų
Cell a
4.3562
Å
Cell b
4.3571
Å
Cell c
4.3570
Å
α angle
84.81
°
β angle
122.45
°
γ angle
123.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VHRu
Mn
2.00 · 40.0%
V
1.00 · 20.0%
H
1.00 · 20.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
-0.0374
eV/atom
Corrected total energy
-40.1603
eV
Raw total energy
-40.1603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.2233
Total magnetisation
4.1314
μB

Additional Information

Prototype ID

ABCD2_2166_spg1

Decomposition

Mn2H Mn4H3 Mn4V5Ru MnV2Ru3

Computed at

2025-05-28 06:27:21

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: agm007380334).

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 agm007380334
data_agm007380334
_cell_length_a     4.35619
_cell_length_b     4.35712
_cell_length_c     4.35695
_cell_angle_alpha  84.81287
_cell_angle_beta   122.45425
_cell_angle_gamma  123.70197
_cell_volume       55.46328
_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 0.14001 0.65912 0.23000 1.00000
  Mn2 Mn 0.13889 0.20188 0.77280 1.00000
  V1 V 0.64184 0.93296 0.00154 1.00000
  H1 H 0.19307 0.98518 0.50046 1.00000
  Ru1 Ru 0.64477 0.43570 0.50155 1.00000
Get direct link