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Mn3V8

Alexandria ALEX

Alex-ID: agm046773264 · Space group: C2/m (#12)

Basic Information

Formula
Mn3V8
Alex-ID
agm046773264
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.84
ų
Cell a
7.1703
Å
Cell b
7.1703
Å
Cell c
4.8882
Å
α angle
90.20
°
β angle
89.80
°
γ angle
146.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V8
Mn
3.00 · 27.3%
V
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0036
eV/atom
Formation energy
-0.1797
eV/atom
Corrected total energy
-102.4339
eV
Raw total energy
-102.4339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_309_spg12

Decomposition

Mn2V5 MnV4

Computed at

2025-03-13 02:36:09

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: agm046773264).

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 agm046773264
data_agm046773264
_cell_length_a     7.17028
_cell_length_b     7.17028
_cell_length_c     4.88815
_cell_angle_alpha  90.20394
_cell_angle_beta   89.79606
_cell_angle_gamma  146.73769
_cell_volume       137.83821
_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 0.13606 0.86394 0.81793 1.00000
  Mn2 Mn 0.86394 0.13606 0.18207 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.58997 0.41003 0.55863 1.00000
  V2 V 0.31918 0.68082 0.91368 1.00000
  V3 V 0.22481 0.77519 0.37300 1.00000
  V4 V 0.95634 0.04366 0.73775 1.00000
  V5 V 0.77519 0.22481 0.62700 1.00000
  V6 V 0.68082 0.31918 0.08632 1.00000
  V7 V 0.41003 0.58997 0.44137 1.00000
  V8 V 0.04366 0.95634 0.26225 1.00000
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