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MgTa2V

Alexandria ALEX

Alex-ID: agm002852647 · Space group: I-42d (#122)

Basic Information

Formula
MgTa2V
Alex-ID
agm002852647
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
150.45
ų
Cell a
3.9140
Å
Cell b
3.9140
Å
Cell c
10.2034
Å
α angle
78.94
°
β angle
78.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa2V
Mg
2.00 · 25.0%
Ta
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8513
eV/atom
Formation energy
0.8087
eV/atom
Corrected total energy
-62.3670
eV
Raw total energy
-62.3670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.8377
Total magnetisation
1.6270
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

TaV2 Mg Ta

Computed at

2020-07-03 19:08:04

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: agm002852647).

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 agm002852647
data_agm002852647
_cell_length_a     3.91400
_cell_length_b     3.91400
_cell_length_c     10.20339
_cell_angle_alpha  78.94220
_cell_angle_beta   78.94220
_cell_angle_gamma  90.00000
_cell_volume       150.45013
_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 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
  Ta1 Ta 0.63593 0.12500 0.25000 1.00000
  Ta2 Ta 0.11407 0.62500 0.25000 1.00000
  Ta3 Ta 0.37500 0.36407 0.75000 1.00000
  Ta4 Ta 0.87500 0.88593 0.75000 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  V2 V 0.75000 0.25000 0.50000 1.00000
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