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Tc4Mo2Ru3

Alexandria ALEX

Alex-ID: agm005657591 · Space group: C2/c (#15)

Basic Information

Formula
Tc4Mo2Ru3
Alex-ID
agm005657591
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.69
ų
Cell a
5.0303
Å
Cell b
7.5573
Å
Cell c
7.5573
Å
α angle
106.41
°
β angle
96.45
°
γ angle
96.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc4Mo2Ru3
Tc
8.00 · 44.4%
Mo
4.00 · 22.2%
Ru
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.2295
eV/atom
Corrected total energy
-177.7759
eV
Raw total energy
-177.7759
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
19.7687
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_694_spg15

Decomposition

Tc5Ru2 Mo TcRu

Computed at

2023-06-27 10:52:19.808038

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: agm005657591).

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 agm005657591
data_agm005657591
_cell_length_a     5.03034
_cell_length_b     7.55727
_cell_length_c     7.55726
_cell_angle_alpha  106.41431
_cell_angle_beta   96.44935
_cell_angle_gamma  96.44940
_cell_volume       270.69498
_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
  Tc1 Tc 0.53946 0.17383 0.01754 1.00000
  Tc2 Tc 0.96054 0.98246 0.82617 1.00000
  Tc3 Tc 0.46054 0.82617 0.98246 1.00000
  Tc4 Tc 0.03946 0.01754 0.17383 1.00000
  Tc5 Tc 0.86855 0.36017 0.36731 1.00000
  Tc6 Tc 0.63145 0.63269 0.63983 1.00000
  Tc7 Tc 0.13145 0.63983 0.63269 1.00000
  Tc8 Tc 0.36855 0.36731 0.36017 1.00000
  Mo1 Mo 0.64824 0.55039 0.16368 1.00000
  Mo2 Mo 0.85177 0.83632 0.44961 1.00000
  Mo3 Mo 0.35176 0.44961 0.83632 1.00000
  Mo4 Mo 0.14823 0.16368 0.55039 1.00000
  Ru1 Ru 0.05939 0.34590 0.05247 1.00000
  Ru2 Ru 0.44061 0.94753 0.65410 1.00000
  Ru3 Ru 0.94061 0.65410 0.94753 1.00000
  Ru4 Ru 0.55939 0.05247 0.34590 1.00000
  Ru5 Ru 0.75000 0.28632 0.71368 1.00000
  Ru6 Ru 0.25000 0.71368 0.28632 1.00000
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