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Tc2MoRu

Alexandria ALEX

Alex-ID: agm005692872 · Space group: Imm2 (#44)

Basic Information

Formula
Tc2MoRu
Alex-ID
agm005692872
Elements
3
Sites
4
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
58.82
ų
Cell a
2.7576
Å
Cell b
5.2329
Å
Cell c
5.2328
Å
α angle
54.58
°
β angle
74.86
°
γ angle
74.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tc2MoRu
Tc
2.00 · 50.0%
Mo
1.00 · 25.0%
Ru
1.00 · 25.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
0.0156
eV/atom
Corrected total energy
-40.7766
eV
Raw total energy
-40.7765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0480
eV
DOS at Fermi level
3.4712
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_6853_spg71

Decomposition

Tc5Ru2 Mo TcRu

Computed at

2023-07-12 06:45:41.920484

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: agm005692872).

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 agm005692872
data_agm005692872
_cell_length_a     2.75761
_cell_length_b     5.23287
_cell_length_c     5.23284
_cell_angle_alpha  54.57743
_cell_angle_beta   74.86306
_cell_angle_gamma  74.86317
_cell_volume       58.81767
_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 0.99254 0.09029 0.92170 1.00000
  Tc2 Tc 0.50746 0.57830 0.40971 1.00000
  Mo1 Mo 0.75000 0.66399 0.83601 1.00000
  Ru1 Ru 0.25000 0.16742 0.33258 1.00000
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