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Pr2Tm2Pd5

Alexandria ALEX

Alex-ID: agm009777793 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Tm2Pd5
Alex-ID
agm009777793
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
201.96
ų
Cell a
5.6093
Å
Cell b
5.6093
Å
Cell c
10.7829
Å
α angle
66.61
°
β angle
66.61
°
γ angle
41.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Tm2Pd5
Pr
2.00 · 22.2%
Tm
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
-0.8453
eV/atom
Corrected total energy
-52.0826
eV
Raw total energy
-52.0826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
4.3876
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_498_spg12

Decomposition

Tm3Pd5 Tm3Pd4 PrPd

Computed at

2024-03-31 14:43:08

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: agm009777793).

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 agm009777793
data_agm009777793
_cell_length_a     5.60926
_cell_length_b     5.60926
_cell_length_c     10.78291
_cell_angle_alpha  66.60755
_cell_angle_beta   66.60755
_cell_angle_gamma  41.09277
_cell_volume       201.95955
_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
  Pr1 Pr 0.91314 0.91314 0.37751 1.00000
  Pr2 Pr 0.08686 0.08686 0.62249 1.00000
  Tm1 Tm 0.28279 0.28279 0.14156 1.00000
  Tm2 Tm 0.71721 0.71721 0.85844 1.00000
  Pd1 Pd 0.36303 0.36303 0.62347 1.00000
  Pd2 Pd 0.63697 0.63697 0.37653 1.00000
  Pd3 Pd 0.43140 0.43140 0.84945 1.00000
  Pd4 Pd 0.56860 0.56860 0.15055 1.00000
  Pd5 Pd 0.00000 0.00000 0.00000 1.00000
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