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PmPu2(ThTe2)3

Alexandria ALEX

Alex-ID: agm004617536 · Space group: C2/m (#12)

Basic Information

Formula
PmPu2(ThTe2)3
Alex-ID
agm004617536
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.22
ų
Cell a
4.3756
Å
Cell b
9.0475
Å
Cell c
10.0634
Å
α angle
105.91
°
β angle
102.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPu2(ThTe2)3
Pm
1.00 · 8.3%
Pu
2.00 · 16.7%
Th
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.1108
eV/atom
Corrected total energy
-87.8610
eV
Raw total energy
-87.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
21.7147
Total magnetisation
11.5028
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pm3Pu5Te8 PuTe ThTe

Computed at

2022-06-30 13:37:15.064167

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: agm004617536).

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 agm004617536
data_agm004617536
_cell_length_a     4.37562
_cell_length_b     9.04753
_cell_length_c     10.06345
_cell_angle_alpha  105.90793
_cell_angle_beta   102.55645
_cell_angle_gamma  90.00000
_cell_volume       373.22151
_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
  Pm1 Pm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.83309 0.66907 0.66619 1.00000
  Pu2 Pu 0.16691 0.33093 0.33381 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Th2 Th 0.83556 0.17145 0.67112 1.00000
  Th3 Th 0.16444 0.82855 0.32888 1.00000
  Te1 Te 0.33337 0.91392 0.66674 1.00000
  Te2 Te 0.66852 0.57547 0.33704 1.00000
  Te3 Te 0.66663 0.08608 0.33326 1.00000
  Te4 Te 0.00298 0.24854 0.00595 1.00000
  Te5 Te 0.99702 0.75146 0.99405 1.00000
  Te6 Te 0.33148 0.42453 0.66296 1.00000
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