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Tb2Er6Pu

Alexandria ALEX

Alex-ID: agm005651919 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Er6Pu
Alex-ID
agm005651919
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.54
ų
Cell a
3.5336
Å
Cell b
8.7124
Å
Cell c
9.3443
Å
α angle
94.46
°
β angle
79.05
°
γ angle
78.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Er6Pu
Tb
2.00 · 22.2%
Er
6.00 · 66.7%
Pu
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
0.0257
eV/atom
Corrected total energy
-50.7423
eV
Raw total energy
-50.7423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.1332
Total magnetisation
6.0692
μB

Additional Information

Prototype ID

AB2C6_1456_spg71

Decomposition

TbEr8 TbEr2 Pu

Computed at

2023-07-12 23:35:55.595472

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: agm005651919).

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 agm005651919
data_agm005651919
_cell_length_a     3.53364
_cell_length_b     8.71245
_cell_length_c     9.34429
_cell_angle_alpha  94.45619
_cell_angle_beta   79.05486
_cell_angle_gamma  78.28799
_cell_volume       274.53678
_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 0.83389 0.50124 0.83067 1.00000
  Tb2 Tb 0.16611 0.49876 0.16933 1.00000
  Er1 Er 0.46379 0.16507 0.90730 1.00000
  Er2 Er 0.53621 0.83493 0.09270 1.00000
  Er3 Er 0.79685 0.16519 0.24186 1.00000
  Er4 Er 0.12944 0.16833 0.57270 1.00000
  Er5 Er 0.20315 0.83481 0.75814 1.00000
  Er6 Er 0.87056 0.83167 0.42730 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
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