Navigation

HEAS Data Platform · Materials Science Database

Tm4Pd5Rh

Alexandria ALEX

Alex-ID: agm006129387 · Space group: C2/m (#12)

Basic Information

Formula
Tm4Pd5Rh
Alex-ID
agm006129387
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.67
ų
Cell a
4.6693
Å
Cell b
5.8311
Å
Cell c
7.8297
Å
α angle
108.69
°
β angle
107.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4Pd5Rh
Tm
4.00 · 40.0%
Pd
5.00 · 50.0%
Rh
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0663
eV/atom
Formation energy
-0.9076
eV/atom
Corrected total energy
-60.2780
eV
Raw total energy
-60.2780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0190
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

Tm3Pd5 TmRh

Computed at

2023-10-17 23:52:10

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: agm006129387).

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 agm006129387
data_agm006129387
_cell_length_a     4.66931
_cell_length_b     5.83113
_cell_length_c     7.82967
_cell_angle_alpha  108.69064
_cell_angle_beta   107.34830
_cell_angle_gamma  89.99995
_cell_volume       191.67292
_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 0.69064 0.27856 0.38128 1.00000
  Tm2 Tm 0.08291 0.83238 0.16582 1.00000
  Tm3 Tm 0.30936 0.72144 0.61872 1.00000
  Tm4 Tm 0.91709 0.16762 0.83418 1.00000
  Pd1 Pd 0.29500 0.20544 0.59000 1.00000
  Pd2 Pd 0.11286 0.37738 0.22571 1.00000
  Pd3 Pd 0.88714 0.62262 0.77429 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000
  Pd5 Pd 0.70500 0.79456 0.41000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
Get direct link