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MgTa3

Alexandria ALEX

Alex-ID: agm005493618 · Space group: Cmcm (#63)

Basic Information

Formula
MgTa3
Alex-ID
agm005493618
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.64
ų
Cell a
5.7375
Å
Cell b
5.7375
Å
Cell c
4.5347
Å
α angle
90.00
°
β angle
90.00
°
γ angle
95.28
°

Composition

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

Energy & Stability

Energy above hull
0.2675
eV/atom
Formation energy
0.2675
eV/atom
Corrected total energy
-72.1647
eV
Raw total energy
-72.1647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6037
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1703_spg63

Decomposition

Ta Mg

Computed at

2023-03-19 01:53:47.718546

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: agm005493618).

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 agm005493618
data_agm005493618
_cell_length_a     5.73749
_cell_length_b     5.73749
_cell_length_c     4.53469
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  95.27793
_cell_volume       148.64379
_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 0.40350 0.40350 0.25000 1.00000
  Mg2 Mg 0.59650 0.59650 0.75000 1.00000
  Ta1 Ta 0.15555 0.15555 0.75000 1.00000
  Ta2 Ta 0.84445 0.84445 0.25000 1.00000
  Ta3 Ta 0.09523 0.65679 0.75000 1.00000
  Ta4 Ta 0.90477 0.34321 0.25000 1.00000
  Ta5 Ta 0.65679 0.09523 0.75000 1.00000
  Ta6 Ta 0.34321 0.90477 0.25000 1.00000
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