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Tm4Pt5Rh

Alexandria ALEX

Alex-ID: agm006128552 · Space group: C2/m (#12)

Basic Information

Formula
Tm4Pt5Rh
Alex-ID
agm006128552
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
198.46
ų
Cell a
4.4191
Å
Cell b
5.5722
Å
Cell c
8.4831
Å
α angle
99.90
°
β angle
105.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Pt5Rh
Tm
4.00 · 40.0%
Pt
5.00 · 50.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-1.1636
eV/atom
Corrected total energy
-67.3138
eV
Raw total energy
-67.3138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1811
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_489_spg12

Decomposition

Tm3Pt5 Tm3Pt4 TmRh2

Computed at

2023-10-17 23:20:30

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: agm006128552).

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 agm006128552
data_agm006128552
_cell_length_a     4.41913
_cell_length_b     5.57225
_cell_length_c     8.48307
_cell_angle_alpha  99.89772
_cell_angle_beta   105.09782
_cell_angle_gamma  90.00000
_cell_volume       198.45882
_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 0.66924 0.31796 0.33847 1.00000
  Tm2 Tm 0.11128 0.78985 0.22256 1.00000
  Tm3 Tm 0.33076 0.68204 0.66153 1.00000
  Tm4 Tm 0.88872 0.21015 0.77744 1.00000
  Pt1 Pt 0.26792 0.16462 0.53584 1.00000
  Pt2 Pt 0.05947 0.26469 0.11893 1.00000
  Pt3 Pt 0.94053 0.73531 0.88107 1.00000
  Pt4 Pt 0.50000 0.50000 0.00000 1.00000
  Pt5 Pt 0.73208 0.83538 0.46416 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
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