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Pu2Sc(TlTe2)3

Alexandria ALEX

Alex-ID: agm004645482 · Space group: C2/m (#12)

Basic Information

Formula
Pu2Sc(TlTe2)3
Alex-ID
agm004645482
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.26
ų
Cell a
7.6602
Å
Cell b
7.6602
Å
Cell c
8.5185
Å
α angle
98.63
°
β angle
98.63
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Sc(TlTe2)3
Pu
2.00 · 16.7%
Sc
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.8214
eV/atom
Corrected total energy
-70.8010
eV
Raw total energy
-70.8010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
27.0479
Total magnetisation
10.0093
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

PuTlTe2 ScTlTe2

Computed at

2022-06-29 05:15:12.444509

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: agm004645482).

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 agm004645482
data_agm004645482
_cell_length_a     7.66021
_cell_length_b     7.66021
_cell_length_c     8.51846
_cell_angle_alpha  98.63273
_cell_angle_beta   98.63273
_cell_angle_gamma  119.92946
_cell_volume       413.25557
_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
  Pu1 Pu 0.33409 0.66591 0.00000 1.00000
  Pu2 Pu 0.66591 0.33409 0.00000 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.17121 0.82879 0.50000 1.00000
  Tl2 Tl 0.82879 0.17121 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.93050 0.61074 0.79108 1.00000
  Te2 Te 0.75138 0.75138 0.21309 1.00000
  Te3 Te 0.06950 0.38926 0.20892 1.00000
  Te4 Te 0.61074 0.93050 0.79108 1.00000
  Te5 Te 0.24862 0.24862 0.78691 1.00000
  Te6 Te 0.38926 0.06950 0.20892 1.00000
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