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AcTe2Pb

Alexandria ALEX

Alex-ID: agm005678324 · Space group: P-3m1 (#164)

Basic Information

Formula
AcTe2Pb
Alex-ID
agm005678324
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
412.91
ų
Cell a
5.6054
Å
Cell b
5.6054
Å
Cell c
15.1742
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcTe2Pb
Ac
3.00 · 25.0%
Te
6.00 · 50.0%
Pb
3.00 · 25.0%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
-0.9033
eV/atom
Corrected total energy
-53.1397
eV
Raw total energy
-53.1397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2413
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_8359_spg225

Decomposition

Ac2Te3 Pb TePb

Computed at

2023-07-13 16:30:16.527258

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: agm005678324).

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 agm005678324
data_agm005678324
_cell_length_a     5.60542
_cell_length_b     5.60542
_cell_length_c     15.17418
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       412.90678
_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 0.33333 0.66667 0.68603 1.00000
  Ac2 Ac 0.66667 0.33333 0.31397 1.00000
  Ac3 Ac 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.33333 0.66667 0.90784 1.00000
  Te2 Te 0.66667 0.33333 0.09216 1.00000
  Te3 Te 0.33333 0.66667 0.42729 1.00000
  Te4 Te 0.66667 0.33333 0.57271 1.00000
  Te5 Te 0.00000 0.00000 0.72965 1.00000
  Te6 Te 0.00000 0.00000 0.27035 1.00000
  Pb1 Pb 0.66667 0.33333 0.86333 1.00000
  Pb2 Pb 0.33333 0.66667 0.13667 1.00000
  Pb3 Pb 0.00000 0.00000 0.00000 1.00000
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