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TmIn2Rh3

Alexandria ALEX

Alex-ID: agm017385551 · Space group: Cmmm (#65)

Basic Information

Formula
TmIn2Rh3
Alex-ID
agm017385551
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
211.25
ų
Cell a
7.3651
Å
Cell b
7.3651
Å
Cell c
6.4881
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmIn2Rh3
Tm
2.00 · 16.7%
In
4.00 · 33.3%
Rh
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.6515
eV/atom
Corrected total energy
-71.9480
eV
Raw total energy
-71.9480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0541
eV
DOS at Fermi level
6.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2512_spg10

Decomposition

TmIn3Rh4 TmInRh2

Computed at

2024-12-04 09:23:50

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: agm017385551).

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 agm017385551
data_agm017385551
_cell_length_a     7.36511
_cell_length_b     7.36511
_cell_length_c     6.48813
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11344
_cell_volume       211.25050
_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 0.83798 0.16202 0.50000 1.00000
  Tm2 Tm 0.16202 0.83798 0.50000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.83089 0.16911 0.00000 1.00000
  In4 In 0.16911 0.83089 0.00000 1.00000
  Rh1 Rh 0.33422 0.66578 0.24496 1.00000
  Rh2 Rh 0.00000 0.00000 0.76259 1.00000
  Rh3 Rh 0.66578 0.33422 0.75504 1.00000
  Rh4 Rh 0.33422 0.66578 0.75504 1.00000
  Rh5 Rh 0.66578 0.33422 0.24496 1.00000
  Rh6 Rh 0.00000 0.00000 0.23741 1.00000
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