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Tm8PdRh2

Alexandria ALEX

Alex-ID: agm003532809 · Space group: C2/m (#12)

Basic Information

Formula
Tm8PdRh2
Alex-ID
agm003532809
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.59
ų
Cell a
4.9090
Å
Cell b
6.7241
Å
Cell c
8.8987
Å
α angle
105.93
°
β angle
106.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8PdRh2
Tm
8.00 · 72.7%
Pd
1.00 · 9.1%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.5203
eV/atom
Corrected total energy
-61.3915
eV
Raw total energy
-61.3915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
12.6828
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

AB2C8_259_spg8

Decomposition

Tm3Rh Tm2Pd

Computed at

2022-03-17 08:02:22.002453

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: agm003532809).

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 agm003532809
data_agm003532809
_cell_length_a     4.90902
_cell_length_b     6.72412
_cell_length_c     8.89872
_cell_angle_alpha  105.92990
_cell_angle_beta   106.01132
_cell_angle_gamma  90.00000
_cell_volume       270.58677
_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 0.40547 0.54036 0.81093 1.00000
  Tm2 Tm 0.66964 0.97059 0.33928 1.00000
  Tm3 Tm 0.79737 0.68191 0.59474 1.00000
  Tm4 Tm 0.96667 0.21758 0.93334 1.00000
  Tm5 Tm 0.20263 0.31809 0.40526 1.00000
  Tm6 Tm 0.33036 0.02941 0.66072 1.00000
  Tm7 Tm 0.59453 0.45964 0.18907 1.00000
  Tm8 Tm 0.03333 0.78242 0.06666 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Rh1 Rh 0.81198 0.28695 0.62396 1.00000
  Rh2 Rh 0.18802 0.71305 0.37604 1.00000
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