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Ta4Mn3Ru

Alexandria ALEX

Alex-ID: agm017998039 · Space group: I4/mmm (#139)

Basic Information

Formula
Ta4Mn3Ru
Alex-ID
agm017998039
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.28
ų
Cell a
6.9250
Å
Cell b
6.9250
Å
Cell c
6.9250
Å
α angle
143.23
°
β angle
143.23
°
γ angle
52.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta4Mn3Ru
Ta
4.00 · 50.0%
Mn
3.00 · 37.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-0.2699
eV/atom
Corrected total energy
-86.3542
eV
Raw total energy
-86.3542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6601
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Ta6Mn5Ru TaRu

Computed at

2025-02-05 14:47:48

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: agm017998039).

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 agm017998039
data_agm017998039
_cell_length_a     6.92496
_cell_length_b     6.92496
_cell_length_c     6.92496
_cell_angle_alpha  143.22791
_cell_angle_beta   143.22791
_cell_angle_gamma  52.98342
_cell_volume       118.27901
_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
  Ta1 Ta 0.37211 0.87211 0.50000 1.00000
  Ta2 Ta 0.62789 0.12789 0.50000 1.00000
  Ta3 Ta 0.12789 0.62789 0.50000 1.00000
  Ta4 Ta 0.87211 0.37211 0.50000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25005 0.25005 0.00000 1.00000
  Mn3 Mn 0.74995 0.74995 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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