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PrTm2Pd3

Alexandria ALEX

Alex-ID: agm012787828 · Space group: P2_1/m (#11)

Basic Information

Formula
PrTm2Pd3
Alex-ID
agm012787828
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
272.94
ų
Cell a
7.7156
Å
Cell b
4.5976
Å
Cell c
7.7035
Å
α angle
90.00
°
β angle
92.84
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTm2Pd3
Pr
2.00 · 16.7%
Tm
4.00 · 33.3%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.8891
eV/atom
Corrected total energy
-69.2798
eV
Raw total energy
-69.2798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_347_spg11

Decomposition

TmPd PrPd

Computed at

2025-04-15 07:43:02

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: agm012787828).

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 agm012787828
data_agm012787828
_cell_length_a     7.71560
_cell_length_b     4.59763
_cell_length_c     7.70351
_cell_angle_alpha  90.00000
_cell_angle_beta   92.83567
_cell_angle_gamma  90.00000
_cell_volume       272.93562
_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 0.47275 0.25000 0.80293 1.00000
  Pr2 Pr 0.52725 0.75000 0.19707 1.00000
  Tm1 Tm 0.86680 0.75000 0.86038 1.00000
  Tm2 Tm 0.80855 0.25000 0.46856 1.00000
  Tm3 Tm 0.19145 0.75000 0.53144 1.00000
  Tm4 Tm 0.13320 0.25000 0.13962 1.00000
  Pd1 Pd 0.92925 0.75000 0.25567 1.00000
  Pd2 Pd 0.07075 0.25000 0.74433 1.00000
  Pd3 Pd 0.40115 0.25000 0.41854 1.00000
  Pd4 Pd 0.76531 0.25000 0.07712 1.00000
  Pd5 Pd 0.23469 0.75000 0.92288 1.00000
  Pd6 Pd 0.59885 0.75000 0.58146 1.00000
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