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TbPu3Tc2

Alexandria ALEX

Alex-ID: agm005689183 · Space group: Cmcm (#63)

Basic Information

Formula
TbPu3Tc2
Alex-ID
agm005689183
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.37
ų
Cell a
5.7425
Å
Cell b
6.8112
Å
Cell c
6.8112
Å
α angle
104.97
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbPu3Tc2
Tb
2.00 · 16.7%
Pu
6.00 · 50.0%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1073
eV/atom
Formation energy
0.0288
eV/atom
Corrected total energy
-136.3751
eV
Raw total energy
-136.3751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
22.9680
Total magnetisation
5.5326
μB

Additional Information

Prototype ID

AB2C3_2797_spg15

Decomposition

Pu TbTc2

Computed at

2023-08-29 22:34:19.517819

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: agm005689183).

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 agm005689183
data_agm005689183
_cell_length_a     5.74246
_cell_length_b     6.81121
_cell_length_c     6.81121
_cell_angle_alpha  104.96594
_cell_angle_beta   89.99086
_cell_angle_gamma  89.99085
_cell_volume       257.37069
_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 0.25002 0.37196 0.37196 1.00000
  Tb2 Tb 0.74998 0.62804 0.62804 1.00000
  Pu1 Pu 0.75002 0.40991 0.07740 1.00000
  Pu2 Pu 0.75002 0.07740 0.40991 1.00000
  Pu3 Pu 0.24998 0.59009 0.92260 1.00000
  Pu4 Pu 0.74994 0.03289 0.03289 1.00000
  Pu5 Pu 0.25006 0.96711 0.96711 1.00000
  Pu6 Pu 0.24998 0.92260 0.59009 1.00000
  Tc1 Tc 0.50000 0.73574 0.26426 1.00000
  Tc2 Tc 1.00000 0.73578 0.26422 1.00000
  Tc3 Tc 0.00000 0.26422 0.73578 1.00000
  Tc4 Tc 0.50000 0.26426 0.73574 1.00000
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