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Tm3Rh

Alexandria ALEX

Alex-ID: agm010212759 · Space group: P6_3/m (#176)

Basic Information

Formula
Tm3Rh
Alex-ID
agm010212759
Elements
2
Sites
8
Space group
P6_3/m (#176)
Crystal system
hexagonal
Volume
198.95
ų
Cell a
6.8001
Å
Cell b
4.9678
Å
Cell c
6.8000
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3Rh
Tm
6.00 · 75.0%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0793
eV/atom
Formation energy
-0.4894
eV/atom
Corrected total energy
-45.4473
eV
Raw total energy
-45.4473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
9.2498
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_27_spg173

Decomposition

Tm3Rh

Computed at

2025-07-01 09:49:46

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: agm010212759).

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 agm010212759
data_agm010212759
_cell_length_a     6.80011
_cell_length_b     4.96784
_cell_length_c     6.80001
_cell_angle_alpha  90.00000
_cell_angle_beta   119.99678
_cell_angle_gamma  90.00000
_cell_volume       198.94724
_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 0.27886 0.25000 0.91813 1.00000
  Tm2 Tm 0.08188 0.25000 0.36075 1.00000
  Tm3 Tm 0.63923 0.25000 0.72111 1.00000
  Tm4 Tm 0.72114 0.75000 0.08187 1.00000
  Tm5 Tm 0.91812 0.75000 0.63925 1.00000
  Tm6 Tm 0.36077 0.75000 0.27889 1.00000
  Rh1 Rh 0.33334 0.75000 0.66669 1.00000
  Rh2 Rh 0.66666 0.25000 0.33331 1.00000
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