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Ta3MnRu2

Alexandria ALEX

Alex-ID: agm035395290 · Space group: Cmmm (#65)

Basic Information

Formula
Ta3MnRu2
Alex-ID
agm035395290
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
92.79
ų
Cell a
7.0554
Å
Cell b
7.0554
Å
Cell c
3.1098
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta3MnRu2
Ta
3.00 · 50.0%
Mn
1.00 · 16.7%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
-0.2905
eV/atom
Corrected total energy
-65.0222
eV
Raw total energy
-65.0222
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
5.7166
Total magnetisation
0.2466
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

Ta6Mn5Ru TaRu

Computed at

2025-04-15 06:53:45

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: agm035395290).

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 agm035395290
data_agm035395290
_cell_length_a     7.05540
_cell_length_b     7.05540
_cell_length_c     3.10980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17314
_cell_volume       92.78775
_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 0.50000 0.50000 0.50000 1.00000
  Ta2 Ta 0.15776 0.84224 0.50000 1.00000
  Ta3 Ta 0.84224 0.15776 0.50000 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.67168 0.32832 0.00000 1.00000
  Ru2 Ru 0.32832 0.67168 0.00000 1.00000
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