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Tm6Ni5Ru

Alexandria ALEX

Alex-ID: agm006073449 · Space group: Cmmm (#65)

Basic Information

Formula
Tm6Ni5Ru
Alex-ID
agm006073449
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
222.24
ų
Cell a
4.7387
Å
Cell b
6.6091
Å
Cell c
7.4812
Å
α angle
90.00
°
β angle
71.54
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm6Ni5Ru
Ni
5.00 · 41.7%
Tm
6.00 · 50.0%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.4607
eV/atom
Corrected total energy
-70.5533
eV
Raw total energy
-70.5533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0496
eV
DOS at Fermi level
7.7197
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Tm2NiRu TmNi

Computed at

2023-09-02 11:12:28.041255

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: agm006073449).

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 agm006073449
data_agm006073449
_cell_length_a     4.73873
_cell_length_b     6.60911
_cell_length_c     7.48118
_cell_angle_alpha  89.99998
_cell_angle_beta   71.53595
_cell_angle_gamma  89.99991
_cell_volume       222.24018
_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
  Ni1 Ni 0.66697 0.50000 0.66606 1.00000
  Ni2 Ni 0.33532 1.00000 0.32935 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.66468 0.00000 0.67065 1.00000
  Ni5 Ni 0.33303 0.50000 0.33394 1.00000
  Tm1 Tm 0.83357 0.75075 0.33285 1.00000
  Tm2 Tm 0.83358 0.24925 0.33285 1.00000
  Tm3 Tm 0.50000 0.25000 0.00000 1.00000
  Tm4 Tm 0.50001 0.75000 1.00000 1.00000
  Tm5 Tm 0.16642 0.75075 0.66715 1.00000
  Tm6 Tm 0.16643 0.24925 0.66715 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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