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MgTa3

Alexandria ALEX

Alex-ID: agm005493628 · Space group: Cmcm (#63)

Basic Information

Formula
MgTa3
Alex-ID
agm005493628
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
147.06
ų
Cell a
5.8169
Å
Cell b
5.8169
Å
Cell c
4.7757
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgTa3
Mg
2.00 · 25.0%
Ta
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2351
eV/atom
Formation energy
0.2351
eV/atom
Corrected total energy
-72.4240
eV
Raw total energy
-72.4240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
7.7005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_3_spg194

Decomposition

Ta Mg

Computed at

2023-03-19 01:53:19.772452

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: agm005493628).

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 agm005493628
data_agm005493628
_cell_length_a     5.81691
_cell_length_b     5.81691
_cell_length_c     4.77569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.48688
_cell_volume       147.05817
_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 0.65783 0.34217 0.75000 1.00000
  Mg2 Mg 0.34217 0.65783 0.25000 1.00000
  Ta1 Ta 0.13466 0.86534 0.75000 1.00000
  Ta2 Ta 0.86534 0.13466 0.25000 1.00000
  Ta3 Ta 0.64337 0.84516 0.75000 1.00000
  Ta4 Ta 0.35663 0.15484 0.25000 1.00000
  Ta5 Ta 0.84516 0.64337 0.25000 1.00000
  Ta6 Ta 0.15484 0.35663 0.75000 1.00000
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