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Zr(Mn3V)2

Alexandria ALEX

Alex-ID: agm017404862 · Space group: R-3m (#166)

Basic Information

Formula
Zr(Mn3V)2
Alex-ID
agm017404862
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
114.40
ų
Cell a
4.9164
Å
Cell b
4.9164
Å
Cell c
4.9164
Å
α angle
98.57
°
β angle
98.57
°
γ angle
98.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr(Mn3V)2
Zr
1.00 · 11.1%
Mn
6.00 · 66.7%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4549
eV/atom
Formation energy
0.2813
eV/atom
Corrected total energy
-79.2715
eV
Raw total energy
-79.2714
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4535
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C6_358_spg2

Decomposition

ZrMn12 MnV ZrMn2

Computed at

2024-10-15 09:20:03.592416

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: agm017404862).

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 agm017404862
data_agm017404862
_cell_length_a     4.91639
_cell_length_b     4.91639
_cell_length_c     4.91639
_cell_angle_alpha  98.56755
_cell_angle_beta   98.56755
_cell_angle_gamma  98.56755
_cell_volume       114.40193
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.17293 0.50000 0.82707 1.00000
  Mn2 Mn 0.82707 0.17293 0.50000 1.00000
  Mn3 Mn 0.82707 0.50000 0.17293 1.00000
  Mn4 Mn 0.50000 0.17293 0.82707 1.00000
  Mn5 Mn 0.17293 0.82707 0.50000 1.00000
  Mn6 Mn 0.50000 0.82707 0.17293 1.00000
  V1 V 0.65364 0.65364 0.65364 1.00000
  V2 V 0.34636 0.34636 0.34636 1.00000
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