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Tb2SmPuTe4

Alexandria ALEX

Alex-ID: agm042805626 · Space group: Imma (#74)

Basic Information

Formula
Tb2SmPuTe4
Alex-ID
agm042805626
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
483.13
ų
Cell a
8.8072
Å
Cell b
8.8072
Å
Cell c
8.8072
Å
α angle
120.19
°
β angle
119.79
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmPuTe4
Tb
4.00 · 25.0%
Sm
2.00 · 12.5%
Pu
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-1.2929
eV/atom
Corrected total energy
-102.4606
eV
Raw total energy
-102.4606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
23.9025
Total magnetisation
12.1944
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

TbPuTe2 TbTe SmTe

Computed at

2025-02-13 10:31:06

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: agm042805626).

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 agm042805626
data_agm042805626
_cell_length_a     8.80723
_cell_length_b     8.80723
_cell_length_c     8.80723
_cell_angle_alpha  120.18856
_cell_angle_beta   119.79073
_cell_angle_gamma  90.01828
_cell_volume       483.13063
_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
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.50000 0.00000 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Tb4 Tb 0.00000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.00000 1.00000
  Te1 Te 0.25038 0.74812 0.50227 1.00000
  Te2 Te 0.74585 0.74812 0.99773 1.00000
  Te3 Te 0.25415 0.25188 0.00227 1.00000
  Te4 Te 0.74962 0.25188 0.49773 1.00000
  Te5 Te 0.25122 0.25509 0.50387 1.00000
  Te6 Te 0.25122 0.74735 0.99613 1.00000
  Te7 Te 0.74878 0.25265 0.00387 1.00000
  Te8 Te 0.74878 0.74491 0.49613 1.00000
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