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YTm3Rh4

Alexandria ALEX

Alex-ID: agm017101936 · Space group: I4/mmm (#139)

Basic Information

Formula
YTm3Rh4
Alex-ID
agm017101936
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
156.19
ų
Cell a
7.5707
Å
Cell b
7.5707
Å
Cell c
7.5707
Å
α angle
143.00
°
β angle
143.00
°
γ angle
53.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YTm3Rh4
Y
1.00 · 12.5%
Tm
3.00 · 37.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.9406
eV/atom
Corrected total energy
-56.8085
eV
Raw total energy
-56.8085
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
3.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

YTm2Rh3 TmRh

Computed at

2025-01-07 06:04:01

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: agm017101936).

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 agm017101936
data_agm017101936
_cell_length_a     7.57075
_cell_length_b     7.57075
_cell_length_c     7.57075
_cell_angle_alpha  142.99680
_cell_angle_beta   142.99680
_cell_angle_gamma  53.33010
_cell_volume       156.19483
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.75060 0.75060 0.00000 1.00000
  Tm3 Tm 0.24940 0.24940 0.00000 1.00000
  Rh1 Rh 0.87329 0.37329 0.50000 1.00000
  Rh2 Rh 0.12671 0.62671 0.50000 1.00000
  Rh3 Rh 0.62671 0.12671 0.50000 1.00000
  Rh4 Rh 0.37329 0.87329 0.50000 1.00000
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