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MgVAg

Alexandria ALEX

Alex-ID: agm003102198 · Space group: P1 (#1)

Basic Information

Formula
MgVAg
Alex-ID
agm003102198
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.98
ų
Cell a
4.2840
Å
Cell b
2.9097
Å
Cell c
8.5317
Å
α angle
82.66
°
β angle
84.81
°
γ angle
91.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgVAg
Mg
2.00 · 33.3%
Ag
2.00 · 33.3%
V
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3737
eV/atom
Formation energy
0.2115
eV/atom
Corrected total energy
-25.8599
eV
Raw total energy
-25.8599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1091
eV
DOS at Fermi level
3.1060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_620_spg8

Decomposition

V MgAg

Computed at

2020-07-03 13:43:16

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: agm003102198).

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 agm003102198
data_agm003102198
_cell_length_a     4.28403
_cell_length_b     2.90970
_cell_length_c     8.53172
_cell_angle_alpha  82.65846
_cell_angle_beta   84.81147
_cell_angle_gamma  91.29689
_cell_volume       104.98294
_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
  Mg1 Mg 0.40315 0.09736 0.84333 1.00000
  Mg2 Mg 0.86873 0.47902 0.04109 1.00000
  Ag1 Ag 0.81456 0.27489 0.37797 1.00000
  Ag2 Ag 0.34414 0.88910 0.19834 1.00000
  V1 V 0.92235 0.76903 0.66764 1.00000
  V2 V 0.29513 0.60105 0.54865 1.00000
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