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Th2TcPb

Alexandria ALEX

Alex-ID: agm069525901 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Th2TcPb
Alex-ID
agm069525901
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
444.63
ų
Cell a
7.5168
Å
Cell b
7.7287
Å
Cell c
7.6535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2TcPb
Th
8.00 · 50.0%
Tc
4.00 · 25.0%
Pb
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.2116
eV/atom
Corrected total energy
-119.0623
eV
Raw total energy
-119.0623
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8777_spg14

Decomposition

Th5TcPb3 ThTc2

Computed at

2025-01-19 11:14:36

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: agm069525901).

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 agm069525901
data_agm069525901
_cell_length_a     7.51678
_cell_length_b     7.72874
_cell_length_c     7.65352
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       444.63343
_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
  Th1 Th 0.16972 0.67159 0.00514 1.00000
  Th2 Th 0.33028 0.17159 0.49486 1.00000
  Th3 Th 0.83028 0.32841 0.50514 1.00000
  Th4 Th 0.66972 0.82841 0.99486 1.00000
  Th5 Th 0.83028 0.32841 0.99486 1.00000
  Th6 Th 0.66972 0.82841 0.50514 1.00000
  Th7 Th 0.16972 0.67159 0.49486 1.00000
  Th8 Th 0.33028 0.17159 0.00514 1.00000
  Tc1 Tc 0.11735 0.37158 0.25000 1.00000
  Tc2 Tc 0.38265 0.87158 0.25000 1.00000
  Tc3 Tc 0.88265 0.62842 0.75000 1.00000
  Tc4 Tc 0.61735 0.12842 0.75000 1.00000
  Pb1 Pb 0.50350 0.49807 0.25000 1.00000
  Pb2 Pb 0.99650 0.99807 0.25000 1.00000
  Pb3 Pb 0.49650 0.50193 0.75000 1.00000
  Pb4 Pb 0.00350 0.00193 0.75000 1.00000
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