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Tm3(ScRh)4

Alexandria ALEX

Alex-ID: agm003379110 · Space group: Immm (#71)

Basic Information

Formula
Tm3(ScRh)4
Alex-ID
agm003379110
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
231.76
ų
Cell a
3.6894
Å
Cell b
8.4541
Å
Cell c
8.7454
Å
α angle
118.90
°
β angle
102.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3(ScRh)4
Tm
3.00 · 27.3%
Sc
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
-0.7289
eV/atom
Corrected total energy
-76.1649
eV
Raw total energy
-76.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_3_spg71

Decomposition

TmScRh ScRh

Computed at

2022-02-09 06:39:14.911599

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: agm003379110).

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 agm003379110
data_agm003379110
_cell_length_a     3.68938
_cell_length_b     8.45415
_cell_length_c     8.74541
_cell_angle_alpha  118.90426
_cell_angle_beta   102.17700
_cell_angle_gamma  90.00000
_cell_volume       231.75939
_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 0.10775 0.10775 0.21550 1.00000
  Tm2 Tm 0.89225 0.89225 0.78450 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.33336 0.14491 0.66672 1.00000
  Sc2 Sc 0.66664 0.47820 0.33328 1.00000
  Sc3 Sc 0.66664 0.85509 0.33328 1.00000
  Sc4 Sc 0.33336 0.52180 0.66672 1.00000
  Rh1 Rh 0.23926 0.73926 0.47852 1.00000
  Rh2 Rh 0.76074 0.26074 0.52148 1.00000
  Rh3 Rh 0.50000 0.79366 0.00000 1.00000
  Rh4 Rh 0.50000 0.20634 1.00000 1.00000
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