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TbPu4Sb5

Alexandria ALEX

Alex-ID: agm006127992 · Space group: C2/m (#12)

Basic Information

Formula
TbPu4Sb5
Alex-ID
agm006127992
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.07
ų
Cell a
4.4224
Å
Cell b
7.6516
Å
Cell c
9.8776
Å
α angle
75.03
°
β angle
77.06
°
γ angle
73.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu4Sb5
Tb
1.00 · 10.0%
Pu
4.00 · 40.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0226
eV/atom
Formation energy
-0.7000
eV/atom
Corrected total energy
-89.5715
eV
Raw total energy
-89.5715
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
50.3148
Total magnetisation
-20.1484
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

PuSb2 Pu4Sb3 TbSb

Computed at

2023-10-18 01:55:06

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: agm006127992).

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 agm006127992
data_agm006127992
_cell_length_a     4.42236
_cell_length_b     7.65156
_cell_length_c     9.87765
_cell_angle_alpha  75.03448
_cell_angle_beta   77.06434
_cell_angle_gamma  73.20286
_cell_volume       305.07468
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.59995 0.19971 0.60038 1.00000
  Pu2 Pu 0.19995 0.40005 0.20005 1.00000
  Pu3 Pu 0.80005 0.59995 0.79995 1.00000
  Pu4 Pu 0.40005 0.80029 0.39962 1.00000
  Sb1 Sb 0.20003 0.89965 0.70029 1.00000
  Sb2 Sb 0.79997 0.10035 0.29971 1.00000
  Sb3 Sb 0.39952 0.30090 0.90005 1.00000
  Sb4 Sb 0.00000 0.50000 0.50000 1.00000
  Sb5 Sb 0.60048 0.69910 0.09995 1.00000
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