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La5(MnV)2

Alexandria ALEX

Alex-ID: agm009782887 · Space group: C2/m (#12)

Basic Information

Formula
La5(MnV)2
Alex-ID
agm009782887
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.69
ų
Cell a
10.2565
Å
Cell b
10.2565
Å
Cell c
6.6939
Å
α angle
75.36
°
β angle
75.36
°
γ angle
20.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(MnV)2
La
5.00 · 55.6%
Mn
2.00 · 22.2%
V
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3704
eV/atom
Formation energy
0.2579
eV/atom
Corrected total energy
-58.8928
eV
Raw total energy
-58.8928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0166
eV
DOS at Fermi level
10.5211
Total magnetisation
-1.7465
μB

Additional Information

Prototype ID

A2B2C5_241_spg12

Decomposition

MnV La

Computed at

2024-07-14 08:43:04.247886

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: agm009782887).

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 agm009782887
data_agm009782887
_cell_length_a     10.25650
_cell_length_b     10.25650
_cell_length_c     6.69386
_cell_angle_alpha  75.35923
_cell_angle_beta   75.35923
_cell_angle_gamma  20.44258
_cell_volume       237.69293
_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
  La1 La 0.66213 0.66213 0.59351 1.00000
  La2 La 0.33787 0.33787 0.40649 1.00000
  La3 La 0.82049 0.82049 0.91483 1.00000
  La4 La 0.17951 0.17951 0.08517 1.00000
  La5 La 0.00000 0.00000 0.50000 1.00000
  Mn1 Mn 0.53997 0.53997 0.12755 1.00000
  Mn2 Mn 0.46003 0.46003 0.87245 1.00000
  V1 V 0.94073 0.94073 0.09549 1.00000
  V2 V 0.05927 0.05927 0.90451 1.00000
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