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LaPaTc

Alexandria ALEX

Alex-ID: agm005679043 · Space group: C2/m (#12)

Basic Information

Formula
LaPaTc
Alex-ID
agm005679043
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.57
ų
Cell a
4.4432
Å
Cell b
4.6941
Å
Cell c
9.0643
Å
α angle
105.62
°
β angle
90.00
°
γ angle
118.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPaTc
La
2.00 · 33.3%
Pa
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2562
eV/atom
Formation energy
0.0605
eV/atom
Corrected total energy
-49.2215
eV
Raw total energy
-49.2215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0392
eV
DOS at Fermi level
6.6493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_73_spg166

Decomposition

PaTc La

Computed at

2023-06-18 13:06:04.287835

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: agm005679043).

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 agm005679043
data_agm005679043
_cell_length_a     4.44319
_cell_length_b     4.69415
_cell_length_c     9.06428
_cell_angle_alpha  105.62422
_cell_angle_beta   90.00002
_cell_angle_gamma  118.24668
_cell_volume       158.56636
_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
  La1 La 0.37454 0.74907 0.10088 1.00000
  La2 La 0.62546 0.25093 0.89912 1.00000
  Pa1 Pa 0.79071 0.58143 0.37324 1.00000
  Pa2 Pa 0.20929 0.41857 0.62676 1.00000
  Tc1 Tc 0.88186 0.76371 0.70295 1.00000
  Tc2 Tc 0.11814 0.23629 0.29705 1.00000
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