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Zr2Mn3VC6

Alexandria ALEX

Alex-ID: agm047631480 · Space group: C2/m (#12)

Basic Information

Formula
Zr2Mn3VC6
Alex-ID
agm047631480
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
121.92
ų
Cell a
5.4119
Å
Cell b
5.4119
Å
Cell c
5.1325
Å
α angle
79.86
°
β angle
79.86
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr2Mn3VC6
Zr
2.00 · 16.7%
Mn
3.00 · 25.0%
V
1.00 · 8.3%
C
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2944
eV/atom
Formation energy
-0.0844
eV/atom
Corrected total energy
-110.0795
eV
Raw total energy
-110.0795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
4.9537
Total magnetisation
6.5765
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Mn23C6 V6C5 ZrC C

Computed at

2024-10-15 09:30:29.953053

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: agm047631480).

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 agm047631480
data_agm047631480
_cell_length_a     5.41190
_cell_length_b     5.41190
_cell_length_c     5.13246
_cell_angle_alpha  79.85891
_cell_angle_beta   79.85891
_cell_angle_gamma  119.95170
_cell_volume       121.91635
_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 0.66744 0.33256 0.50000 1.00000
  Zr2 Zr 0.33256 0.66744 0.50000 1.00000
  Mn1 Mn 0.83806 0.16194 0.00000 1.00000
  Mn2 Mn 0.16194 0.83806 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  C1 C 0.59156 0.90868 0.77395 1.00000
  C2 C 0.77413 0.77413 0.22168 1.00000
  C3 C 0.40844 0.09132 0.22605 1.00000
  C4 C 0.90868 0.59156 0.77395 1.00000
  C5 C 0.22587 0.22587 0.77832 1.00000
  C6 C 0.09132 0.40844 0.22605 1.00000
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