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Mg3TaIr4

Alexandria ALEX

Alex-ID: agm033459042 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Mg3TaIr4
Alex-ID
agm033459042
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
123.63
ų
Cell a
7.6479
Å
Cell b
7.6479
Å
Cell c
7.6479
Å
α angle
33.84
°
β angle
33.84
°
γ angle
33.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3TaIr4
Mg
3.00 · 37.5%
Ta
1.00 · 12.5%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.5345
eV/atom
Corrected total energy
-56.3561
eV
Raw total energy
-56.3561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8897
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_447_spg12

Decomposition

Mg3TaIr4

Computed at

2024-10-27 03:07:09.392479

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: agm033459042).

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 agm033459042
data_agm033459042
_cell_length_a     7.64789
_cell_length_b     7.64789
_cell_length_c     7.64789
_cell_angle_alpha  33.84203
_cell_angle_beta   33.84203
_cell_angle_gamma  33.84203
_cell_volume       123.63303
_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 0.50000 1.00000
  Mg2 Mg 0.75316 0.75316 0.75316 1.00000
  Mg3 Mg 0.24684 0.24684 0.24684 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.37288 0.37288 0.37288 1.00000
  Ir2 Ir 0.87759 0.87759 0.87759 1.00000
  Ir3 Ir 0.12241 0.12241 0.12241 1.00000
  Ir4 Ir 0.62712 0.62712 0.62712 1.00000
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