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PrTmPuSe3

Alexandria ALEX

Alex-ID: agm061947523 · Space group: P2_1/m (#11)

Basic Information

Formula
PrTmPuSe3
Alex-ID
agm061947523
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
300.83
ų
Cell a
7.2921
Å
Cell b
4.1151
Å
Cell c
10.0261
Å
α angle
90.00
°
β angle
90.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTmPuSe3
Pr
2.00 · 16.7%
Tm
2.00 · 16.7%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7054
eV/atom
Corrected total energy
-88.5830
eV
Raw total energy
-88.5830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
13.1962
Total magnetisation
11.5845
μB

Additional Information

Prototype ID

ABCD3_47_spg11

Decomposition

PrTmPuSe3

Computed at

2025-01-21 21:41:41

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: agm061947523).

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 agm061947523
data_agm061947523
_cell_length_a     7.29215
_cell_length_b     4.11508
_cell_length_c     10.02613
_cell_angle_alpha  90.00000
_cell_angle_beta   90.86682
_cell_angle_gamma  90.00000
_cell_volume       300.82769
_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 0.41893 0.75000 0.83731 1.00000
  Pr2 Pr 0.58107 0.25000 0.16269 1.00000
  Tm1 Tm 0.08539 0.75000 0.17419 1.00000
  Tm2 Tm 0.91461 0.25000 0.82581 1.00000
  Pu1 Pu 0.74889 0.75000 0.49351 1.00000
  Pu2 Pu 0.25111 0.25000 0.50649 1.00000
  Se1 Se 0.92642 0.25000 0.33107 1.00000
  Se2 Se 0.07358 0.75000 0.66893 1.00000
  Se3 Se 0.40639 0.75000 0.33729 1.00000
  Se4 Se 0.59361 0.25000 0.66271 1.00000
  Se5 Se 0.22310 0.25000 0.00587 1.00000
  Se6 Se 0.77690 0.75000 0.99413 1.00000
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