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TbEr2(PuTe2)3

Alexandria ALEX

Alex-ID: agm035489092 · Space group: C2/m (#12)

Basic Information

Formula
TbEr2(PuTe2)3
Alex-ID
agm035489092
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.29
ų
Cell a
9.8012
Å
Cell b
9.8012
Å
Cell c
8.7837
Å
α angle
77.29
°
β angle
77.29
°
γ angle
25.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbEr2(PuTe2)3
Tb
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-1.1929
eV/atom
Corrected total energy
-89.9186
eV
Raw total energy
-89.9186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
34.1890
Total magnetisation
5.9285
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

TbPuTe2 ErPuTe2

Computed at

2024-11-13 23:16:29.213949

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: agm035489092).

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 agm035489092
data_agm035489092
_cell_length_a     9.80116
_cell_length_b     9.80116
_cell_length_c     8.78371
_cell_angle_alpha  77.29173
_cell_angle_beta   77.29173
_cell_angle_gamma  25.76289
_cell_volume       357.29006
_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 0.00000 1.00000
  Er1 Er 0.83369 0.83369 0.33537 1.00000
  Er2 Er 0.16631 0.16631 0.66463 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83418 0.83418 0.83539 1.00000
  Pu3 Pu 0.16582 0.16582 0.16461 1.00000
  Te1 Te 0.33350 0.33350 0.08995 1.00000
  Te2 Te 0.66894 0.66894 0.41950 1.00000
  Te3 Te 0.66650 0.66650 0.91005 1.00000
  Te4 Te 0.00234 0.00234 0.75103 1.00000
  Te5 Te 0.99766 0.99766 0.24897 1.00000
  Te6 Te 0.33106 0.33106 0.58050 1.00000
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