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Tm5CuRh4

Alexandria ALEX

Alex-ID: agm003642995 · Space group: P4/mmm (#123)

Basic Information

Formula
Tm5CuRh4
Alex-ID
agm003642995
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
194.90
ų
Cell a
3.3723
Å
Cell b
3.3723
Å
Cell c
17.1375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5CuRh4
Tm
5.00 · 50.0%
Cu
1.00 · 10.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.8258
eV/atom
Corrected total energy
-64.1814
eV
Raw total energy
-64.1814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
6.9086
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Tm2CuRh TmRh

Computed at

2022-04-26 04:20:32.732912

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: agm003642995).

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 agm003642995
data_agm003642995
_cell_length_a     3.37231
_cell_length_b     3.37231
_cell_length_c     17.13748
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.89506
_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 0.50000 0.50000 0.10260 1.00000
  Tm2 Tm 0.50000 0.50000 0.30083 1.00000
  Tm3 Tm 0.50000 0.50000 0.50000 1.00000
  Tm4 Tm 0.50000 0.50000 0.69917 1.00000
  Tm5 Tm 0.50000 0.50000 0.89740 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.20139 1.00000
  Rh2 Rh 0.00000 0.00000 0.40077 1.00000
  Rh3 Rh 0.00000 0.00000 0.59923 1.00000
  Rh4 Rh 0.00000 0.00000 0.79861 1.00000
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