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Mg(Ta4Nb3)2

Alexandria ALEX

Alex-ID: agm071663603 · Space group: R-3 (#148)

Basic Information

Formula
Mg(Ta4Nb3)2
Alex-ID
agm071663603
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
289.52
ų
Cell a
7.4069
Å
Cell b
7.4069
Å
Cell c
7.4069
Å
α angle
60.33
°
β angle
60.33
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg(Ta4Nb3)2
Mg
1.00 · 6.7%
Ta
8.00 · 53.3%
Nb
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3267
eV/atom
Formation energy
0.3076
eV/atom
Corrected total energy
-152.2203
eV
Raw total energy
-152.2203
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
16.9649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

Ta2Nb TaNb4 Mg

Computed at

2024-10-06 17:42:38.943496

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: agm071663603).

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 agm071663603
data_agm071663603
_cell_length_a     7.40691
_cell_length_b     7.40691
_cell_length_c     7.40691
_cell_angle_alpha  60.33497
_cell_angle_beta   60.33497
_cell_angle_gamma  60.33497
_cell_volume       289.51740
_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 0.00000 0.00000 0.00000 1.00000
  Ta1 Ta 0.24865 0.24865 0.24865 1.00000
  Ta2 Ta 0.75135 0.75135 0.75135 1.00000
  Ta3 Ta 0.86791 0.14175 0.37951 1.00000
  Ta4 Ta 0.37951 0.86791 0.14175 1.00000
  Ta5 Ta 0.14175 0.37951 0.86791 1.00000
  Ta6 Ta 0.13209 0.85825 0.62049 1.00000
  Ta7 Ta 0.62049 0.13209 0.85825 1.00000
  Ta8 Ta 0.85825 0.62049 0.13209 1.00000
  Nb1 Nb 0.12899 0.61538 0.39111 1.00000
  Nb2 Nb 0.39111 0.12899 0.61538 1.00000
  Nb3 Nb 0.61538 0.39111 0.12899 1.00000
  Nb4 Nb 0.87101 0.38462 0.60889 1.00000
  Nb5 Nb 0.60889 0.87101 0.38462 1.00000
  Nb6 Nb 0.38462 0.60889 0.87101 1.00000
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