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Mn3V4

Alexandria ALEX

Alex-ID: agm007938680 · Space group: R-3 (#148)

Basic Information

Formula
Mn3V4
Alex-ID
agm007938680
Elements
2
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
168.82
ų
Cell a
6.4627
Å
Cell b
6.4627
Å
Cell c
6.4627
Å
α angle
113.59
°
β angle
113.59
°
γ angle
113.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V4
Mn
6.00 · 42.9%
V
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.2423
eV/atom
Corrected total energy
-131.3591
eV
Raw total energy
-131.3591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.4747
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A3B4_9_spg220

Decomposition

Mn3V4

Computed at

2024-12-06 10:16:40

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: agm007938680).

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 agm007938680
data_agm007938680
_cell_length_a     6.46272
_cell_length_b     6.46272
_cell_length_c     6.46272
_cell_angle_alpha  113.59333
_cell_angle_beta   113.59333
_cell_angle_gamma  113.59333
_cell_volume       168.82496
_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 0.42802 0.71370 0.85775 1.00000
  Mn2 Mn 0.85775 0.42802 0.71370 1.00000
  Mn3 Mn 0.71370 0.85775 0.42802 1.00000
  Mn4 Mn 0.57198 0.28630 0.14225 1.00000
  Mn5 Mn 0.14225 0.57198 0.28630 1.00000
  Mn6 Mn 0.28630 0.14225 0.57198 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.78574 0.64197 0.07441 1.00000
  V4 V 0.07441 0.78574 0.64197 1.00000
  V5 V 0.64197 0.07441 0.78574 1.00000
  V6 V 0.21426 0.35803 0.92559 1.00000
  V7 V 0.92559 0.21426 0.35803 1.00000
  V8 V 0.35803 0.92559 0.21426 1.00000
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