Navigation

HEAS Data Platform · Materials Science Database

Tm5Pd2Ru

Alexandria ALEX

Alex-ID: agm005999996 · Space group: Pbam (#55)

Basic Information

Formula
Tm5Pd2Ru
Alex-ID
agm005999996
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
378.23
ų
Cell a
4.3059
Å
Cell b
7.4919
Å
Cell c
11.7248
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm5Pd2Ru
Tm
10.00 · 62.5%
Pd
4.00 · 25.0%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0358
eV/atom
Formation energy
-0.6333
eV/atom
Corrected total energy
-94.1703
eV
Raw total energy
-94.1703
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.4682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Tm3Ru TmPd

Computed at

2023-09-04 01:49:41

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: agm005999996).

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 agm005999996
data_agm005999996
_cell_length_a     4.30589
_cell_length_b     7.49188
_cell_length_c     11.72477
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.23131
_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 0.00000 0.00000 0.50000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.84245 0.20396 1.00000
  Tm4 Tm 0.00000 0.15755 0.79604 1.00000
  Tm5 Tm 0.00000 0.65755 0.70396 1.00000
  Tm6 Tm 0.00000 0.34245 0.29604 1.00000
  Tm7 Tm 0.50000 0.67945 0.41421 1.00000
  Tm8 Tm 0.50000 0.32055 0.58579 1.00000
  Tm9 Tm 0.50000 0.82055 0.91421 1.00000
  Tm10 Tm 0.50000 0.17945 0.08579 1.00000
  Pd1 Pd 0.50000 0.55298 0.16759 1.00000
  Pd2 Pd 0.50000 0.44702 0.83241 1.00000
  Pd3 Pd 0.50000 0.94702 0.66759 1.00000
  Pd4 Pd 0.50000 0.05298 0.33241 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.00000 0.00000 0.00000 1.00000
Get direct link