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Tm4Ru3Rh

Alexandria ALEX

Alex-ID: agm017753838 · Space group: I4/mmm (#139)

Basic Information

Formula
Tm4Ru3Rh
Alex-ID
agm017753838
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
151.49
ų
Cell a
7.5071
Å
Cell b
7.5071
Å
Cell c
7.5071
Å
α angle
143.11
°
β angle
143.11
°
γ angle
53.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Ru3Rh
Tm
4.00 · 50.0%
Ru
3.00 · 37.5%
Rh
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-0.5732
eV/atom
Corrected total energy
-57.6504
eV
Raw total energy
-57.6504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1512_spg5

Decomposition

Tm3Ru2Rh TmRu2 Tm4Ru3

Computed at

2024-11-01 04:09:36.549239

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: agm017753838).

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 agm017753838
data_agm017753838
_cell_length_a     7.50710
_cell_length_b     7.50710
_cell_length_c     7.50710
_cell_angle_alpha  143.11187
_cell_angle_beta   143.11187
_cell_angle_gamma  53.15745
_cell_volume       151.49024
_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 0.37387 0.87387 0.50000 1.00000
  Tm2 Tm 0.62613 0.12613 0.50000 1.00000
  Tm3 Tm 0.12613 0.62613 0.50000 1.00000
  Tm4 Tm 0.87387 0.37387 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75048 0.75048 0.00000 1.00000
  Ru3 Ru 0.24952 0.24952 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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