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Tm4Ni2Ru

Alexandria ALEX

Alex-ID: agm005991200 · Space group: C2/m (#12)

Basic Information

Formula
Tm4Ni2Ru
Alex-ID
agm005991200
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
149.56
ų
Cell a
4.2798
Å
Cell b
5.6792
Å
Cell c
6.9909
Å
α angle
80.23
°
β angle
72.18
°
γ angle
67.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ni2Ru
Tm
4.00 · 57.1%
Ni
2.00 · 28.6%
Ru
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0903
eV/atom
Formation energy
-0.3808
eV/atom
Corrected total energy
-41.3952
eV
Raw total energy
-41.3951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0357
eV
DOS at Fermi level
4.2880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_919_spg12

Decomposition

Tm2NiRu TmNi Tm5Ru2

Computed at

2023-10-14 00:02:34

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: agm005991200).

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 agm005991200
data_agm005991200
_cell_length_a     4.27982
_cell_length_b     5.67923
_cell_length_c     6.99090
_cell_angle_alpha  80.23037
_cell_angle_beta   72.17569
_cell_angle_gamma  67.86467
_cell_volume       149.55752
_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 0.08457 0.20731 0.62356 1.00000
  Tm2 Tm 0.91543 0.79269 0.37644 1.00000
  Tm3 Tm 0.31202 0.28822 0.08775 1.00000
  Tm4 Tm 0.68798 0.71178 0.91225 1.00000
  Ni1 Ni 0.35984 0.63277 0.64756 1.00000
  Ni2 Ni 0.64016 0.36723 0.35244 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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