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PrTmPd

Alexandria ALEX

Alex-ID: agm005669058 · Space group: P2_1/c (#14)

Basic Information

Formula
PrTmPd
Alex-ID
agm005669058
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
327.61
ų
Cell a
6.3882
Å
Cell b
8.6558
Å
Cell c
7.2277
Å
α angle
124.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmPd
Pr
4.00 · 33.3%
Tm
4.00 · 33.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0722
eV/atom
Formation energy
-0.5698
eV/atom
Corrected total energy
-64.6310
eV
Raw total energy
-64.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0340
eV
DOS at Fermi level
11.4364
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_7334_spg14

Decomposition

TmPd Pr

Computed at

2023-06-18 05:33:23.764201

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: agm005669058).

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 agm005669058
data_agm005669058
_cell_length_a     6.38819
_cell_length_b     8.65583
_cell_length_c     7.22774
_cell_angle_alpha  124.94369
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.60657
_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 0.36742 0.13443 0.77490 1.00000
  Pr2 Pr 0.63258 0.86557 0.22510 1.00000
  Pr3 Pr 0.86742 0.36557 0.72510 1.00000
  Pr4 Pr 0.13258 0.63443 0.27490 1.00000
  Tm1 Tm 0.84333 0.20203 0.12711 1.00000
  Tm2 Tm 0.65667 0.70203 0.62711 1.00000
  Tm3 Tm 0.15667 0.79797 0.87289 1.00000
  Tm4 Tm 0.34333 0.29797 0.37289 1.00000
  Pd1 Pd 0.40615 0.51915 0.83416 1.00000
  Pd2 Pd 0.59385 0.48085 0.16584 1.00000
  Pd3 Pd 0.09385 0.01915 0.33416 1.00000
  Pd4 Pd 0.90615 0.98085 0.66584 1.00000
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