Navigation

HEAS Data Platform · Materials Science Database

PmSm3(PuTe2)4

Alexandria ALEX

Alex-ID: agm045978243 · Space group: R-3m (#166)

Basic Information

Formula
PmSm3(PuTe2)4
Alex-ID
agm045978243
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
495.07
ų
Cell a
8.9202
Å
Cell b
8.9202
Å
Cell c
8.9202
Å
α angle
59.40
°
β angle
59.40
°
γ angle
59.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmSm3(PuTe2)4
Pm
1.00 · 6.3%
Sm
3.00 · 18.8%
Pu
4.00 · 25.0%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-1.2610
eV/atom
Corrected total energy
-121.5579
eV
Raw total energy
-121.5579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
43.5786
Total magnetisation
23.9571
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PmSm(PuTe2)2 SmPuTe2

Computed at

2024-11-09 06:37:54.939601

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: agm045978243).

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 agm045978243
data_agm045978243
_cell_length_a     8.92019
_cell_length_b     8.92019
_cell_length_c     8.92019
_cell_angle_alpha  59.40303
_cell_angle_beta   59.40303
_cell_angle_gamma  59.40303
_cell_volume       495.07049
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.00000 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Pu4 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.75116 0.75116 0.25008 1.00000
  Te2 Te 0.75116 0.25008 0.75116 1.00000
  Te3 Te 0.74940 0.74940 0.74940 1.00000
  Te4 Te 0.25008 0.75116 0.75116 1.00000
  Te5 Te 0.74992 0.24884 0.24884 1.00000
  Te6 Te 0.25060 0.25060 0.25060 1.00000
  Te7 Te 0.24884 0.74992 0.24884 1.00000
  Te8 Te 0.24884 0.24884 0.74992 1.00000
Get direct link