Navigation

HEAS Data Platform · Materials Science Database

SmHo3Pu3Te8

Alexandria ALEX

Alex-ID: agm044332736 · Space group: R-3m (#166)

Basic Information

Formula
SmHo3Pu3Te8
Alex-ID
agm044332736
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
475.13
ų
Cell a
8.7576
Å
Cell b
8.7576
Å
Cell c
8.7560
Å
α angle
60.02
°
β angle
119.98
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmHo3Pu3Te8
Sm
1.00 · 6.7%
Ho
3.00 · 20.0%
Pu
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-1.2663
eV/atom
Corrected total energy
-105.5823
eV
Raw total energy
-105.5823
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
37.9026
Total magnetisation
17.8226
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Sm3Pu5Te8 Ho3Te4 PuTe

Computed at

2025-02-06 18:17:54

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: agm044332736).

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 agm044332736
data_agm044332736
_cell_length_a     8.75756
_cell_length_b     8.75756
_cell_length_c     8.75599
_cell_angle_alpha  60.02429
_cell_angle_beta   119.97571
_cell_angle_gamma  119.96972
_cell_volume       475.13278
_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
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.50000 0.00000 0.50000 1.00000
  Ho3 Ho 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.00000 0.00000 1.00000
  Te1 Te 0.75183 0.24817 0.25557 1.00000
  Te2 Te 0.24817 0.75183 0.74443 1.00000
  Te3 Te 0.25644 0.74356 0.26176 1.00000
  Te4 Te 0.74356 0.25644 0.73824 1.00000
  Te5 Te 0.74897 0.74360 0.26176 1.00000
  Te6 Te 0.25103 0.25640 0.73824 1.00000
  Te7 Te 0.25640 0.25103 0.26176 1.00000
  Te8 Te 0.74360 0.74897 0.73824 1.00000
Get direct link