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Tb3(PaTc2)2

Alexandria ALEX

Alex-ID: agm005669359 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(PaTc2)2
Alex-ID
agm005669359
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
207.54
ų
Cell a
4.3435
Å
Cell b
5.8758
Å
Cell c
8.9142
Å
α angle
100.20
°
β angle
90.01
°
γ angle
111.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(PaTc2)2
Tb
3.00 · 33.3%
Pa
2.00 · 22.2%
Tc
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-0.1851
eV/atom
Corrected total energy
-76.0239
eV
Raw total energy
-76.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_370_spg12

Decomposition

Tb2PaTc2 PaTc TbTc2

Computed at

2023-06-29 03:40:40.647637

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: agm005669359).

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 agm005669359
data_agm005669359
_cell_length_a     4.34355
_cell_length_b     5.87583
_cell_length_c     8.91423
_cell_angle_alpha  100.20390
_cell_angle_beta   90.01194
_cell_angle_gamma  111.67949
_cell_volume       207.53522
_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 0.37462 0.74917 0.61279 1.00000
  Tb2 Tb 0.00000 0.00000 0.00000 1.00000
  Tb3 Tb 0.62538 0.25083 0.38721 1.00000
  Pa1 Pa 0.32614 0.65243 0.22087 1.00000
  Pa2 Pa 0.67386 0.34757 0.77913 1.00000
  Tc1 Tc 0.72112 0.44238 0.09671 1.00000
  Tc2 Tc 0.08845 0.17656 0.63361 1.00000
  Tc3 Tc 0.91155 0.82344 0.36639 1.00000
  Tc4 Tc 0.27888 0.55762 0.90329 1.00000
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