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Tm2Rh

Alexandria ALEX

Alex-ID: agm002180902 · Space group: I4/mcm (#140)

Basic Information

Formula
Tm2Rh
Alex-ID
agm002180902
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
140.94
ų
Cell a
5.6927
Å
Cell b
5.6927
Å
Cell c
5.6865
Å
α angle
106.95
°
β angle
106.95
°
γ angle
114.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm2Rh
Tm
4.00 · 66.7%
Rh
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.6965
eV/atom
Corrected total energy
-36.7681
eV
Raw total energy
-36.7681
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
4.9128
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_36_spg12

Decomposition

Tm7Rh3 Tm5Rh3

Computed at

2018-05-25 22:09:47

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: agm002180902).

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 agm002180902
data_agm002180902
_cell_length_a     5.69268
_cell_length_b     5.69268
_cell_length_c     5.68653
_cell_angle_alpha  106.94587
_cell_angle_beta   106.94585
_cell_angle_gamma  114.67267
_cell_volume       140.93805
_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 0.82243 0.32243 0.14464 1.00000
  Tm2 Tm 0.17757 0.67757 0.85536 1.00000
  Tm3 Tm 0.67768 0.82232 0.50000 1.00000
  Tm4 Tm 0.32232 0.17768 0.50000 1.00000
  Rh1 Rh 0.74992 0.75008 0.00000 1.00000
  Rh2 Rh 0.25008 0.24992 1.00000 1.00000
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