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Ac4Te2Pb

Alexandria ALEX

Alex-ID: agm003454242 · Space group: Cmcm (#63)

Basic Information

Formula
Ac4Te2Pb
Alex-ID
agm003454242
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
567.50
ų
Cell a
4.6713
Å
Cell b
7.7722
Å
Cell c
16.3884
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Te2Pb
Ac
8.00 · 57.1%
Te
4.00 · 28.6%
Pb
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1006
eV/atom
Formation energy
-0.9635
eV/atom
Corrected total energy
-66.3405
eV
Raw total energy
-66.3405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0679
eV
DOS at Fermi level
10.8550
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C4_1451_spg63

Decomposition

Ac5Pb3 Ac4Te3Pb Ac

Computed at

2022-02-20 01:40:35.262662

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: agm003454242).

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 agm003454242
data_agm003454242
_cell_length_a     4.67130
_cell_length_b     7.77217
_cell_length_c     16.38836
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.48852
_cell_volume       567.49538
_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 0.78977 0.57953 0.12956 1.00000
  Ac2 Ac 0.78977 0.57953 0.37044 1.00000
  Ac3 Ac 0.21023 0.42047 0.87044 1.00000
  Ac4 Ac 0.21023 0.42047 0.62956 1.00000
  Ac5 Ac 0.93194 0.86387 0.75000 1.00000
  Ac6 Ac 0.06806 0.13613 0.25000 1.00000
  Ac7 Ac 0.50000 0.00000 0.00000 1.00000
  Ac8 Ac 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.14521 0.29042 0.43725 1.00000
  Te2 Te 0.85479 0.70958 0.93725 1.00000
  Te3 Te 0.14521 0.29042 0.06275 1.00000
  Te4 Te 0.85479 0.70958 0.56275 1.00000
  Pb1 Pb 0.59780 0.19559 0.75000 1.00000
  Pb2 Pb 0.40220 0.80441 0.25000 1.00000
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