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Pr6Tm3Pu

Alexandria ALEX

Alex-ID: agm006013085 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Pr6Tm3Pu
Alex-ID
agm006013085
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
677.84
ų
Cell a
6.1597
Å
Cell b
9.4651
Å
Cell c
11.6284
Å
α angle
90.00
°
β angle
88.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Tm3Pu
Pr
12.00 · 60.0%
Tm
6.00 · 30.0%
Pu
2.00 · 10.0%

Energy & Stability

Energy above hull
0.2251
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-108.4157
eV
Raw total energy
-108.4157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
34.4399
Total magnetisation
12.3223
μB

Additional Information

Prototype ID

AB3C6_399_spg14

Decomposition

Pr PrTm2 Pu

Computed at

2023-10-16 21:37:40

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: agm006013085).

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 agm006013085
data_agm006013085
_cell_length_a     6.15974
_cell_length_b     9.46508
_cell_length_c     11.62839
_cell_angle_alpha  90.00000
_cell_angle_beta   88.90385
_cell_angle_gamma  90.00000
_cell_volume       677.83981
_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 0.48681 0.84043 0.92830 1.00000
  Pr2 Pr 0.49304 0.83713 0.57339 1.00000
  Pr3 Pr 0.36956 0.48429 0.25615 1.00000
  Pr4 Pr 0.63044 0.51571 0.74385 1.00000
  Pr5 Pr 0.50696 0.16287 0.42661 1.00000
  Pr6 Pr 0.51319 0.15957 0.07170 1.00000
  Pr7 Pr 0.98681 0.65957 0.42830 1.00000
  Pr8 Pr 0.99304 0.66287 0.07339 1.00000
  Pr9 Pr 0.86956 0.01571 0.75615 1.00000
  Pr10 Pr 0.13044 0.98429 0.24385 1.00000
  Pr11 Pr 0.00696 0.33713 0.92661 1.00000
  Pr12 Pr 0.01319 0.34043 0.57170 1.00000
  Tm1 Tm 0.38396 0.16624 0.74834 1.00000
  Tm2 Tm 0.50000 0.50000 0.00000 1.00000
  Tm3 Tm 0.61604 0.83376 0.25166 1.00000
  Tm4 Tm 0.88396 0.33376 0.24834 1.00000
  Tm5 Tm 0.00000 0.00000 0.50000 1.00000
  Tm6 Tm 0.11604 0.66624 0.75166 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
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