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HEAS Data Platform · Materials Science Database

Tm6CuNi2Ru3

Alexandria ALEX

Alex-ID: agm034303200 · Space group: P2/m (#10)

Basic Information

Formula
Tm6CuNi2Ru3
Alex-ID
agm034303200
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
227.86
ų
Cell a
7.5433
Å
Cell b
3.3487
Å
Cell c
9.5262
Å
α angle
90.00
°
β angle
108.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6CuNi2Ru3
Tm
6.00 · 50.0%
Cu
1.00 · 8.3%
Ni
2.00 · 16.7%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.4648
eV/atom
Corrected total energy
-75.9622
eV
Raw total energy
-75.9622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0739
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_251_spg12

Decomposition

Tm2NiRu TmNi Tm3CuRu2

Computed at

2025-02-05 16:51:48

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: agm034303200).

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 agm034303200
data_agm034303200
_cell_length_a     7.54331
_cell_length_b     3.34869
_cell_length_c     9.52621
_cell_angle_alpha  90.00000
_cell_angle_beta   108.75303
_cell_angle_gamma  90.00000
_cell_volume       227.85912
_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
  Tm1 Tm 0.15869 0.50000 0.44384 1.00000
  Tm2 Tm 0.83306 0.50000 0.11201 1.00000
  Tm3 Tm 0.84121 0.50000 0.61322 1.00000
  Tm4 Tm 0.49750 0.50000 0.78398 1.00000
  Tm5 Tm 0.50245 0.50000 0.27307 1.00000
  Tm6 Tm 0.16693 0.50000 0.94508 1.00000
  Cu1 Cu 0.49986 0.00000 0.52852 1.00000
  Ni1 Ni 0.16758 0.00000 0.19448 1.00000
  Ni2 Ni 0.83246 0.00000 0.86260 1.00000
  Ru1 Ru 0.50003 0.00000 0.02854 1.00000
  Ru2 Ru 0.16701 0.00000 0.69551 1.00000
  Ru3 Ru 0.83293 0.00000 0.36162 1.00000
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