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Sm3ErPu3Te8

Alexandria ALEX

Alex-ID: agm004701014 · Space group: R-3m (#166)

Basic Information

Formula
Sm3ErPu3Te8
Alex-ID
agm004701014
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
490.41
ų
Cell a
8.8618
Å
Cell b
8.8453
Å
Cell c
8.8445
Å
α angle
120.00
°
β angle
90.06
°
γ angle
119.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3ErPu3Te8
Sm
3.00 · 20.0%
Er
1.00 · 6.7%
Pu
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-1.2854
eV/atom
Corrected total energy
-106.1435
eV
Raw total energy
-106.1435
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
41.9307
Total magnetisation
5.8980
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Sm5Te6 Er2Te3 Sm3Pu5Te8 PuTe

Computed at

2023-02-24 11:02:15.503276

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: agm004701014).

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 agm004701014
data_agm004701014
_cell_length_a     8.86182
_cell_length_b     8.84532
_cell_length_c     8.84454
_cell_angle_alpha  120.00343
_cell_angle_beta   90.05714
_cell_angle_gamma  119.93939
_cell_volume       490.40533
_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 0.50000 0.00000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Te1 Te 0.24907 0.49859 0.24812 1.00000
  Te2 Te 0.75093 0.50141 0.75188 1.00000
  Te3 Te 0.75055 0.50164 0.25115 1.00000
  Te4 Te 0.24945 0.49836 0.74885 1.00000
  Te5 Te 0.75056 0.00005 0.25114 1.00000
  Te6 Te 0.24944 0.99995 0.74886 1.00000
  Te7 Te 0.24838 0.99925 0.25011 1.00000
  Te8 Te 0.75162 0.00075 0.74989 1.00000
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