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Tb3PaTc2

Alexandria ALEX

Alex-ID: agm005692988 · Space group: C2/m (#12)

Basic Information

Formula
Tb3PaTc2
Alex-ID
agm005692988
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
313.08
ų
Cell a
3.7400
Å
Cell b
8.8932
Å
Cell c
9.9048
Å
α angle
79.86
°
β angle
79.12
°
γ angle
77.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3PaTc2
Tb
6.00 · 50.0%
Pa
2.00 · 16.7%
Tc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2392
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-88.2315
eV
Raw total energy
-88.2315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
13.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3074_spg12

Decomposition

Tb2PaTc2 Tb

Computed at

2023-08-25 06:28:07.251968

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: agm005692988).

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 agm005692988
data_agm005692988
_cell_length_a     3.74002
_cell_length_b     8.89319
_cell_length_c     9.90484
_cell_angle_alpha  79.85807
_cell_angle_beta   79.11736
_cell_angle_gamma  77.86156
_cell_volume       313.07658
_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 0.04528 0.18232 0.72713 1.00000
  Tb2 Tb 0.95472 0.81768 0.27287 1.00000
  Tb3 Tb 0.61906 0.79829 0.96359 1.00000
  Tb4 Tb 0.38094 0.20171 0.03641 1.00000
  Tb5 Tb 0.76013 0.86802 0.61173 1.00000
  Tb6 Tb 0.23987 0.13198 0.38827 1.00000
  Pa1 Pa 0.36286 0.53536 0.73892 1.00000
  Pa2 Pa 0.63714 0.46464 0.26108 1.00000
  Tc1 Tc 0.82265 0.43878 0.91593 1.00000
  Tc2 Tc 0.17735 0.56122 0.08407 1.00000
  Tc3 Tc 0.57928 0.34083 0.50062 1.00000
  Tc4 Tc 0.42072 0.65917 0.49938 1.00000
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