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Mn(TcRu3)2

Alexandria ALEX

Alex-ID: agm005772099 · Space group: C2/c (#15)

Basic Information

Formula
Mn(TcRu3)2
Alex-ID
agm005772099
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.16
ų
Cell a
5.1634
Å
Cell b
7.4391
Å
Cell c
7.4391
Å
α angle
66.16
°
β angle
79.55
°
γ angle
79.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(TcRu3)2
Mn
2.00 · 11.1%
Tc
4.00 · 22.2%
Ru
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2687
eV/atom
Formation energy
0.2082
eV/atom
Corrected total energy
-167.3663
eV
Raw total energy
-167.3663
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
18.0476
Total magnetisation
2.1245
μB

Additional Information

Prototype ID

AB2C6_2025_spg15

Decomposition

TcRu3 Mn

Computed at

2023-07-08 18:42:16.587054

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: agm005772099).

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 agm005772099
data_agm005772099
_cell_length_a     5.16337
_cell_length_b     7.43906
_cell_length_c     7.43906
_cell_angle_alpha  66.15991
_cell_angle_beta   79.55158
_cell_angle_gamma  79.55159
_cell_volume       255.16440
_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 0.25000 0.08089 0.91911 1.00000
  Mn2 Mn 0.75000 0.91911 0.08089 1.00000
  Tc1 Tc 0.09105 0.71009 0.64227 1.00000
  Tc2 Tc 0.40895 0.35773 0.28991 1.00000
  Tc3 Tc 0.90895 0.28991 0.35773 1.00000
  Tc4 Tc 0.59105 0.64227 0.71009 1.00000
  Ru1 Ru 0.49778 0.66336 0.34528 1.00000
  Ru2 Ru 0.00222 0.65472 0.33664 1.00000
  Ru3 Ru 0.50222 0.33664 0.65472 1.00000
  Ru4 Ru 0.99778 0.34528 0.66336 1.00000
  Ru5 Ru 0.70700 0.97454 0.38908 1.00000
  Ru6 Ru 0.79300 0.61092 0.02546 1.00000
  Ru7 Ru 0.29300 0.02546 0.61092 1.00000
  Ru8 Ru 0.20700 0.38908 0.97454 1.00000
  Ru9 Ru 0.27946 0.73920 0.99642 1.00000
  Ru10 Ru 0.22054 0.00358 0.26080 1.00000
  Ru11 Ru 0.72054 0.26080 0.00358 1.00000
  Ru12 Ru 0.77946 0.99642 0.73920 1.00000
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