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Mg4V3Au4

Alexandria ALEX

Alex-ID: agm009334382 · Space group: Immm (#71)

Basic Information

Formula
Mg4V3Au4
Alex-ID
agm009334382
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
210.45
ų
Cell a
8.9839
Å
Cell b
8.9839
Å
Cell c
8.9839
Å
α angle
160.09
°
β angle
121.08
°
γ angle
62.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4V3Au4
Mg
4.00 · 36.4%
V
3.00 · 27.3%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.5896
eV/atom
Formation energy
0.1512
eV/atom
Corrected total energy
-45.1801
eV
Raw total energy
-45.1801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
9.6295
Total magnetisation
9.0376
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

V MgAu

Computed at

2024-07-10 11:07:33.994216

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: agm009334382).

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 agm009334382
data_agm009334382
_cell_length_a     8.98393
_cell_length_b     8.98393
_cell_length_c     8.98393
_cell_angle_alpha  160.08884
_cell_angle_beta   121.08234
_cell_angle_gamma  62.83908
_cell_volume       210.44645
_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 0.79768 0.29768 0.50000 1.00000
  Mg2 Mg 0.20232 0.70232 0.50000 1.00000
  Mg3 Mg 0.31929 0.00000 0.31929 1.00000
  Mg4 Mg 0.68071 0.00000 0.68071 1.00000
  V1 V 0.36779 0.36779 0.00000 1.00000
  V2 V 0.63221 0.63221 0.00000 1.00000
  V3 V 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.91676 0.16454 0.75222 1.00000
  Au2 Au 0.58767 0.83546 0.75222 1.00000
  Au3 Au 0.08324 0.83546 0.24778 1.00000
  Au4 Au 0.41233 0.16454 0.24778 1.00000
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