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Mn2V13

Alexandria ALEX

Alex-ID: agm007800436 · Space group: P-1 (#2)

Basic Information

Formula
Mn2V13
Alex-ID
agm007800436
Elements
2
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
195.07
ų
Cell a
4.8873
Å
Cell b
6.6560
Å
Cell c
6.6808
Å
α angle
65.74
°
β angle
81.13
°
γ angle
82.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2V13
Mn
2.00 · 13.3%
V
13.00 · 86.7%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-138.1537
eV
Raw total energy
-138.1537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B13_9_spg2

Decomposition

MnV4 V

Computed at

2025-01-03 19:53:42

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: agm007800436).

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 agm007800436
data_agm007800436
_cell_length_a     4.88729
_cell_length_b     6.65598
_cell_length_c     6.68080
_cell_angle_alpha  65.73623
_cell_angle_beta   81.12860
_cell_angle_gamma  82.03264
_cell_volume       195.07261
_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 0.06669 0.73373 0.40017 1.00000
  Mn2 Mn 0.93331 0.26627 0.59983 1.00000
  V1 V 0.33545 0.66898 0.99557 1.00000
  V2 V 0.66455 0.33102 0.00443 1.00000
  V3 V 0.00000 0.00000 0.00000 1.00000
  V4 V 0.74038 0.06377 0.40276 1.00000
  V5 V 0.25962 0.93623 0.59724 1.00000
  V6 V 0.86914 0.53122 0.20813 1.00000
  V7 V 0.13086 0.46878 0.79187 1.00000
  V8 V 0.61493 0.59705 0.59678 1.00000
  V9 V 0.38507 0.40295 0.40322 1.00000
  V10 V 0.52088 0.86448 0.20462 1.00000
  V11 V 0.47912 0.13552 0.79538 1.00000
  V12 V 0.20291 0.20234 0.19623 1.00000
  V13 V 0.79709 0.79766 0.80377 1.00000
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