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Tb3Ce2PuAs6

Alexandria ALEX

Alex-ID: agm040639920 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce2PuAs6
Alex-ID
agm040639920
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.71
ų
Cell a
7.2142
Å
Cell b
7.2142
Å
Cell c
7.2172
Å
α angle
80.40
°
β angle
99.60
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce2PuAs6
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Pu
1.00 · 8.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.4173
eV/atom
Corrected total energy
-85.0017
eV
Raw total energy
-85.0017
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
21.8175
Total magnetisation
6.5166
μB

Additional Information

Prototype ID

AB2C3D6_593_spg12

Decomposition

Tb5CeAs6 Tb2CeAs3 CePuAs2

Computed at

2024-12-02 20:46:05

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: agm040639920).

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 agm040639920
data_agm040639920
_cell_length_a     7.21422
_cell_length_b     7.21422
_cell_length_c     7.21718
_cell_angle_alpha  80.39950
_cell_angle_beta   99.60050
_cell_angle_gamma  60.01151
_cell_volume       306.70749
_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 0.16719 0.16719 0.00000 1.00000
  Tb2 Tb 0.83281 0.83281 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.33335 0.33335 0.50000 1.00000
  Ce2 Ce 0.66665 0.66665 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  As1 As 0.41564 0.91622 0.75129 1.00000
  As2 As 0.24818 0.75182 0.24841 1.00000
  As3 As 0.58436 0.08378 0.24871 1.00000
  As4 As 0.08378 0.58436 0.75129 1.00000
  As5 As 0.75182 0.24818 0.75159 1.00000
  As6 As 0.91622 0.41564 0.24871 1.00000
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