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Tm5SnRh

Alexandria ALEX

Alex-ID: agm003759507 · Space group: C2/c (#15)

Basic Information

Formula
Tm5SnRh
Alex-ID
agm003759507
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
386.39
ų
Cell a
6.3698
Å
Cell b
6.3698
Å
Cell c
11.1266
Å
α angle
75.00
°
β angle
75.00
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5SnRh
Tm
10.00 · 71.4%
Sn
2.00 · 14.3%
Rh
2.00 · 14.3%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
-0.3428
eV/atom
Corrected total energy
-72.2231
eV
Raw total energy
-72.2231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0383
eV
DOS at Fermi level
12.9536
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC5_333_spg15

Decomposition

Tm3Rh Tm5Sn3 Tm

Computed at

2022-04-19 19:50:41.116824

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: agm003759507).

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 agm003759507
data_agm003759507
_cell_length_a     6.36983
_cell_length_b     6.36983
_cell_length_c     11.12659
_cell_angle_alpha  75.00135
_cell_angle_beta   75.00135
_cell_angle_gamma  63.99266
_cell_volume       386.38972
_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 0.96738 0.59500 0.14192 1.00000
  Tm2 Tm 0.21517 0.53961 0.54254 1.00000
  Tm3 Tm 0.59500 0.96738 0.64192 1.00000
  Tm4 Tm 0.97017 0.02983 0.25000 1.00000
  Tm5 Tm 0.46039 0.78483 0.95746 1.00000
  Tm6 Tm 0.53961 0.21517 0.04254 1.00000
  Tm7 Tm 0.02983 0.97017 0.75000 1.00000
  Tm8 Tm 0.40500 0.03262 0.35808 1.00000
  Tm9 Tm 0.78483 0.46039 0.45746 1.00000
  Tm10 Tm 0.03262 0.40500 0.85808 1.00000
  Sn1 Sn 0.46703 0.53297 0.25000 1.00000
  Sn2 Sn 0.53297 0.46703 0.75000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
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