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MnVGe

Alexandria ALEX

Alex-ID: agm005702831 · Space group: P-62m (#189)

Basic Information

Formula
MnVGe
Alex-ID
agm005702831
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
232.26
ų
Cell a
6.7052
Å
Cell b
6.7052
Å
Cell c
5.9652
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVGe
Mn
6.00 · 33.3%
V
6.00 · 33.3%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0922
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-140.8581
eV
Raw total energy
-140.8581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4208
Total magnetisation
1.8221
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Mn2VGe V11Ge8 MnGe

Computed at

2023-06-18 14:29:25.048045

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: agm005702831).

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 agm005702831
data_agm005702831
_cell_length_a     6.70525
_cell_length_b     6.70525
_cell_length_c     5.96518
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       232.26492
_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 1.00000 0.27650 0.00000 1.00000
  Mn2 Mn 0.72350 0.72350 0.00000 1.00000
  Mn3 Mn 0.27650 1.00000 0.00000 1.00000
  Mn4 Mn 1.00000 0.27650 0.50000 1.00000
  Mn5 Mn 0.72350 0.72350 0.50000 1.00000
  Mn6 Mn 0.27650 1.00000 0.50000 1.00000
  V1 V 0.99985 0.61150 0.25000 1.00000
  V2 V 0.38850 0.38835 0.25000 1.00000
  V3 V 0.61165 0.00015 0.25000 1.00000
  V4 V 0.38835 0.38850 0.75000 1.00000
  V5 V 0.00015 0.61165 0.75000 1.00000
  V6 V 0.61150 0.99985 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.25000 1.00000
  Ge2 Ge 0.00000 0.00000 0.75000 1.00000
  Ge3 Ge 0.66667 0.33333 0.99982 1.00000
  Ge4 Ge 0.66667 0.33333 0.50018 1.00000
  Ge5 Ge 0.33333 0.66667 0.00018 1.00000
  Ge6 Ge 0.33333 0.66667 0.49982 1.00000
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