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Tm4PdRu

Alexandria ALEX

Alex-ID: agm005802801 · Space group: C2/c (#15)

Basic Information

Formula
Tm4PdRu
Alex-ID
agm005802801
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
297.37
ų
Cell a
6.2282
Å
Cell b
7.5564
Å
Cell c
7.8086
Å
α angle
114.26
°
β angle
108.08
°
γ angle
100.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm4PdRu
Tm
8.00 · 66.7%
Pd
2.00 · 16.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0276
eV/atom
Formation energy
-0.5434
eV/atom
Corrected total energy
-71.2301
eV
Raw total energy
-71.2301
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
10.9769
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1313_spg15

Decomposition

Tm3Ru TmPd

Computed at

2023-07-31 05:05:18.239362

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: agm005802801).

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 agm005802801
data_agm005802801
_cell_length_a     6.22819
_cell_length_b     7.55635
_cell_length_c     7.80864
_cell_angle_alpha  114.26279
_cell_angle_beta   108.07898
_cell_angle_gamma  100.53616
_cell_volume       297.36709
_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 0.01027 0.23270 0.87198 1.00000
  Tm2 Tm 0.79750 0.70164 0.65034 1.00000
  Tm3 Tm 0.36171 0.63928 0.87198 1.00000
  Tm4 Tm 0.35284 0.94869 0.65034 1.00000
  Tm5 Tm 0.64716 0.05131 0.34966 1.00000
  Tm6 Tm 0.63829 0.36072 0.12802 1.00000
  Tm7 Tm 0.20250 0.29836 0.34966 1.00000
  Tm8 Tm 0.98973 0.76730 0.12802 1.00000
  Pd1 Pd 0.38608 0.63608 0.27216 1.00000
  Pd2 Pd 0.61392 0.36392 0.72784 1.00000
  Ru1 Ru 0.25191 0.00191 0.00383 1.00000
  Ru2 Ru 0.74809 0.99809 0.99617 1.00000
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