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Tm3InRh

Alexandria ALEX

Alex-ID: agm005802738 · Space group: C2/m (#12)

Basic Information

Formula
Tm3InRh
Alex-ID
agm005802738
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.41
ų
Cell a
5.3814
Å
Cell b
6.4582
Å
Cell c
9.0222
Å
α angle
68.60
°
β angle
72.65
°
γ angle
65.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3InRh
Tm
6.00 · 60.0%
In
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-0.5122
eV/atom
Corrected total energy
-52.1937
eV
Raw total energy
-52.1937
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
7.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5018_spg12

Decomposition

Tm11In9Rh4 Tm5Rh3 Tm4InRh

Computed at

2023-07-05 14:17:41.648814

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: agm005802738).

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 agm005802738
data_agm005802738
_cell_length_a     5.38135
_cell_length_b     6.45820
_cell_length_c     9.02221
_cell_angle_alpha  68.60248
_cell_angle_beta   72.64855
_cell_angle_gamma  65.37779
_cell_volume       261.40806
_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 0.88956 0.99267 0.22821 1.00000
  Tm2 Tm 0.11044 0.00733 0.77179 1.00000
  Tm3 Tm 0.60784 0.68338 0.10095 1.00000
  Tm4 Tm 0.39216 0.31662 0.89905 1.00000
  Tm5 Tm 0.84175 0.65627 0.66024 1.00000
  Tm6 Tm 0.15825 0.34373 0.33976 1.00000
  In1 In 0.38788 0.76678 0.45746 1.00000
  In2 In 0.61212 0.23322 0.54254 1.00000
  Rh1 Rh 0.14180 0.66450 0.05189 1.00000
  Rh2 Rh 0.85820 0.33550 0.94811 1.00000
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