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AcThPb2

Alexandria ALEX

Alex-ID: agm005690459 · Space group: P2/c (#13)

Basic Information

Formula
AcThPb2
Alex-ID
agm005690459
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
551.02
ų
Cell a
6.6650
Å
Cell b
6.6834
Å
Cell c
12.7947
Å
α angle
90.00
°
β angle
104.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcThPb2
Ac
4.00 · 25.0%
Th
4.00 · 25.0%
Pb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0847
eV/atom
Formation energy
-0.3702
eV/atom
Corrected total energy
-81.7139
eV
Raw total energy
-81.7139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
9.0291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7718_spg13

Decomposition

Ac5Pb4 Ac3Pb4 Th5Pb4

Computed at

2023-07-13 07:08:38.249462

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: agm005690459).

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 agm005690459
data_agm005690459
_cell_length_a     6.66501
_cell_length_b     6.68336
_cell_length_c     12.79469
_cell_angle_alpha  89.99999
_cell_angle_beta   104.80240
_cell_angle_gamma  90.00007
_cell_volume       551.02049
_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
  Ac1 Ac 0.94193 0.62534 0.63632 1.00000
  Ac2 Ac 0.05807 0.37466 0.36368 1.00000
  Ac3 Ac 0.55807 0.62534 0.86368 1.00000
  Ac4 Ac 0.44193 0.37466 0.13632 1.00000
  Th1 Th 0.55429 0.88109 0.37157 1.00000
  Th2 Th 0.44571 0.11891 0.62843 1.00000
  Th3 Th 0.94571 0.88109 0.12843 1.00000
  Th4 Th 0.05429 0.11891 0.87157 1.00000
  Pb1 Pb 0.92005 0.37684 0.09060 1.00000
  Pb2 Pb 0.07995 0.62316 0.90940 1.00000
  Pb3 Pb 0.57995 0.37684 0.40940 1.00000
  Pb4 Pb 0.42005 0.62316 0.59060 1.00000
  Pb5 Pb 0.56775 0.12312 0.89644 1.00000
  Pb6 Pb 0.43225 0.87688 0.10356 1.00000
  Pb7 Pb 0.93225 0.12312 0.60356 1.00000
  Pb8 Pb 0.06775 0.87688 0.39644 1.00000
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