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Ac3Te2Pb

Alexandria ALEX

Alex-ID: agm003433362 · Space group: C2/c (#15)

Basic Information

Formula
Ac3Te2Pb
Alex-ID
agm003433362
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
467.89
ų
Cell a
8.3192
Å
Cell b
8.3049
Å
Cell c
8.3049
Å
α angle
120.06
°
β angle
99.64
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Te2Pb
Ac
6.00 · 50.0%
Te
4.00 · 33.3%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2409
eV/atom
Corrected total energy
-59.5243
eV
Raw total energy
-59.5243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

Ac3Te2Pb

Computed at

2022-02-15 02:12:48.417487

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: agm003433362).

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 agm003433362
data_agm003433362
_cell_length_a     8.31916
_cell_length_b     8.30495
_cell_length_c     8.30495
_cell_angle_alpha  120.06204
_cell_angle_beta   99.63699
_cell_angle_gamma  99.63699
_cell_volume       467.88930
_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 0.00061 0.17668 0.33813 1.00000
  Ac2 Ac 0.50061 0.33813 0.17668 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.99939 0.82332 0.66187 1.00000
  Ac5 Ac 0.50000 0.00000 0.50000 1.00000
  Ac6 Ac 0.49939 0.66187 0.82332 1.00000
  Te1 Te 0.25000 0.91687 0.08313 1.00000
  Te2 Te 0.25000 0.24808 0.75192 1.00000
  Te3 Te 0.75000 0.08313 0.91687 1.00000
  Te4 Te 0.75000 0.75192 0.24808 1.00000
  Pb1 Pb 0.25000 0.58591 0.41409 1.00000
  Pb2 Pb 0.75000 0.41409 0.58591 1.00000
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