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Tb2PaTc2

Alexandria ALEX

Alex-ID: agm005883802 · Space group: C2/c (#15)

Basic Information

Formula
Tb2PaTc2
Alex-ID
agm005883802
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
233.94
ų
Cell a
5.8082
Å
Cell b
5.8082
Å
Cell c
8.0715
Å
α angle
80.39
°
β angle
80.39
°
γ angle
61.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2PaTc2
Tb
4.00 · 40.0%
Pa
2.00 · 20.0%
Tc
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0485
eV/atom
Formation energy
-0.2362
eV/atom
Corrected total energy
-81.3525
eV
Raw total energy
-81.3525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
9.8172
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1396_spg15

Decomposition

Tb2PaTc2

Computed at

2023-08-04 11:32:16.648712

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: agm005883802).

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 agm005883802
data_agm005883802
_cell_length_a     5.80816
_cell_length_b     5.80816
_cell_length_c     8.07146
_cell_angle_alpha  80.39174
_cell_angle_beta   80.39174
_cell_angle_gamma  61.13862
_cell_volume       233.94377
_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 0.47212 0.22446 0.14866 1.00000
  Tb2 Tb 0.77554 0.52788 0.35134 1.00000
  Tb3 Tb 0.52788 0.77554 0.85134 1.00000
  Tb4 Tb 0.22446 0.47212 0.64866 1.00000
  Pa1 Pa 0.11824 0.88176 0.25000 1.00000
  Pa2 Pa 0.88176 0.11824 0.75000 1.00000
  Tc1 Tc 0.73879 0.00202 0.51316 1.00000
  Tc2 Tc 0.99798 0.26121 0.98684 1.00000
  Tc3 Tc 0.26121 0.99798 0.48684 1.00000
  Tc4 Tc 0.00202 0.73879 0.01316 1.00000
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