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MnTcRu4

Alexandria ALEX

Alex-ID: agm005459084 · Space group: F-43m (#216)

Basic Information

Formula
MnTcRu4
Alex-ID
agm005459084
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
90.28
ų
Cell a
5.0354
Å
Cell b
5.0354
Å
Cell c
5.0354
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnTcRu4
Mn
1.00 · 16.7%
Tc
1.00 · 16.7%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.5222
eV/atom
Formation energy
0.4761
eV/atom
Corrected total energy
-53.7822
eV
Raw total energy
-53.7822
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0969
Total magnetisation
3.6119
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

TcRu3 Mn MnRu3

Computed at

2023-03-21 14:32:28.230948

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: agm005459084).

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 agm005459084
data_agm005459084
_cell_length_a     5.03537
_cell_length_b     5.03537
_cell_length_c     5.03537
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       90.27720
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.75000 0.75000 0.75000 1.00000
  Ru1 Ru 0.87558 0.37481 0.37481 1.00000
  Ru2 Ru 0.37481 0.37481 0.87558 1.00000
  Ru3 Ru 0.37481 0.87558 0.37481 1.00000
  Ru4 Ru 0.37481 0.37481 0.37481 1.00000
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