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Mn3V2Zn

Alexandria ALEX

Alex-ID: agm017204538 · Space group: Cmmm (#65)

Basic Information

Formula
Mn3V2Zn
Alex-ID
agm017204538
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
149.10
ų
Cell a
6.5391
Å
Cell b
6.5391
Å
Cell c
5.8104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V2Zn
Mn
6.00 · 50.0%
V
4.00 · 33.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.1075
eV/atom
Corrected total energy
-95.3381
eV
Raw total energy
-95.3381
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
4.9872
Total magnetisation
5.7505
μB

Additional Information

Prototype ID

AB2C3_2157_spg65

Decomposition

Mn MnV MnZn3

Computed at

2025-04-14 14:12:33

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: agm017204538).

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 agm017204538
data_agm017204538
_cell_length_a     6.53908
_cell_length_b     6.53908
_cell_length_c     5.81042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12076
_cell_volume       149.10330
_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 0.83547 0.16453 0.73821 1.00000
  Mn2 Mn 0.50000 0.50000 0.25999 1.00000
  Mn3 Mn 0.16453 0.83547 0.26179 1.00000
  Mn4 Mn 0.83547 0.16453 0.26179 1.00000
  Mn5 Mn 0.16453 0.83547 0.73821 1.00000
  Mn6 Mn 0.50000 0.50000 0.74001 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  V3 V 0.33401 0.66599 0.50000 1.00000
  V4 V 0.66599 0.33401 0.50000 1.00000
  Zn1 Zn 0.33436 0.66564 0.00000 1.00000
  Zn2 Zn 0.66564 0.33436 0.00000 1.00000
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