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Tm3PdRh2

Alexandria ALEX

Alex-ID: agm036333788 · Space group: Immm (#71)

Basic Information

Formula
Tm3PdRh2
Alex-ID
agm036333788
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
236.87
ų
Cell a
8.3410
Å
Cell b
8.3410
Å
Cell c
8.3410
Å
α angle
146.32
°
β angle
132.03
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3PdRh2
Tm
6.00 · 50.0%
Pd
2.00 · 16.7%
Rh
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-0.9588
eV/atom
Corrected total energy
-78.1266
eV
Raw total energy
-78.1266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
6.5323
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_142_spg12

Decomposition

Tm4PdRh3 Tm2PdRh

Computed at

2025-04-15 08:37:05

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: agm036333788).

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 agm036333788
data_agm036333788
_cell_length_a     8.34105
_cell_length_b     8.34105
_cell_length_c     8.34105
_cell_angle_alpha  146.31856
_cell_angle_beta   132.03149
_cell_angle_gamma  59.88928
_cell_volume       236.86803
_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 0.41325 0.16505 0.24820 1.00000
  Tm2 Tm 0.24669 0.50000 0.74669 1.00000
  Tm3 Tm 0.58675 0.83495 0.75180 1.00000
  Tm4 Tm 0.91685 0.16505 0.75180 1.00000
  Tm5 Tm 0.08315 0.83495 0.24820 1.00000
  Tm6 Tm 0.75331 0.50000 0.25331 1.00000
  Pd1 Pd 0.66763 0.66763 0.00000 1.00000
  Pd2 Pd 0.33237 0.33237 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.00000 0.50000 1.00000
  Rh3 Rh 0.16654 0.66654 0.50000 1.00000
  Rh4 Rh 0.83346 0.33346 0.50000 1.00000
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