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MnVAs

Alexandria ALEX

Alex-ID: agm003608102 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
MnVAs
Alex-ID
agm003608102
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
89.69
ų
Cell a
2.9626
Å
Cell b
2.9624
Å
Cell c
10.2197
Å
α angle
89.86
°
β angle
89.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnVAs
Mn
2.00 · 33.3%
V
2.00 · 33.3%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4822
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-45.0555
eV
Raw total energy
-45.0555
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
5.0079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_598_spg129

Decomposition

MnV V5As4 MnAs

Computed at

2022-03-10 06:39:08.078503

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: agm003608102).

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 agm003608102
data_agm003608102
_cell_length_a     2.96262
_cell_length_b     2.96241
_cell_length_c     10.21975
_cell_angle_alpha  89.85826
_cell_angle_beta   89.58391
_cell_angle_gamma  89.99810
_cell_volume       89.69073
_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 0.25192 0.75065 0.54886 1.00000
  Mn2 Mn 0.74808 0.24935 0.45114 1.00000
  V1 V 0.75208 0.25071 0.93242 1.00000
  V2 V 0.24792 0.74929 0.06758 1.00000
  As1 As 0.74313 0.24765 0.21237 1.00000
  As2 As 0.25687 0.75235 0.78763 1.00000
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