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MnV2FeH6

Alexandria ALEX

Alex-ID: agm007408071 · Space group: P1 (#1)

Basic Information

Formula
MnV2FeH6
Alex-ID
agm007408071
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
60.60
ų
Cell a
3.8457
Å
Cell b
4.8302
Å
Cell c
4.8416
Å
α angle
48.32
°
β angle
66.85
°
γ angle
66.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnV2FeH6
Mn
1.00 · 10.0%
V
2.00 · 20.0%
Fe
1.00 · 10.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0840
eV/atom
Formation energy
-0.1355
eV/atom
Corrected total energy
-56.6625
eV
Raw total energy
-56.6625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
3.1250
Total magnetisation
0.0527
μB

Additional Information

Prototype ID

ABC2D6_17_spg2

Decomposition

Mn4H3 VH2 MnH2 FeH

Computed at

2025-05-27 05:35:25

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: agm007408071).

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 agm007408071
data_agm007408071
_cell_length_a     3.84574
_cell_length_b     4.83023
_cell_length_c     4.84158
_cell_angle_alpha  48.31606
_cell_angle_beta   66.84824
_cell_angle_gamma  66.80436
_cell_volume       60.59862
_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 0.00504 0.02869 0.04281 1.00000
  V1 V 0.77332 0.75635 0.78609 1.00000
  V2 V 0.27516 0.28639 0.25338 1.00000
  Fe1 Fe 0.50627 0.53963 0.52567 1.00000
  H1 H 0.38012 0.16059 0.66785 1.00000
  H2 H 0.88062 0.17302 0.65757 1.00000
  H3 H 0.53544 0.95434 0.11621 1.00000
  H4 H 0.30485 0.71883 0.76003 1.00000
  H5 H 0.03881 0.61301 0.46471 1.00000
  H6 H 0.79936 0.26520 0.22465 1.00000
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