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AcCu(PbSe2)2

Alexandria ALEX

Alex-ID: agm004777597 · Space group: Cmcm (#63)

Basic Information

Formula
AcCu(PbSe2)2
Alex-ID
agm004777597
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
449.78
ų
Cell a
4.2763
Å
Cell b
7.2736
Å
Cell c
15.1288
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCu(PbSe2)2
Ac
2.00 · 12.5%
Cu
2.00 · 12.5%
Pb
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.8852
eV/atom
Corrected total energy
-73.4577
eV
Raw total energy
-73.4577
eV

Electronic Structure

Indirect band gap
1.0571
eV
Direct band gap
1.0667
eV
DOS at Fermi level
-0.0034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_403_spg63

Decomposition

AcSe2 Cu PbSe

Computed at

2022-07-13 16:05:18.722332

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: agm004777597).

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 agm004777597
data_agm004777597
_cell_length_a     4.27632
_cell_length_b     7.27358
_cell_length_c     15.12882
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.09532
_cell_volume       449.77758
_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 0.10960 0.21921 0.75000 1.00000
  Ac2 Ac 0.89040 0.78079 0.25000 1.00000
  Cu1 Cu 0.84258 0.68516 0.75000 1.00000
  Cu2 Cu 0.15742 0.31484 0.25000 1.00000
  Pb1 Pb 0.36583 0.73166 0.55713 1.00000
  Pb2 Pb 0.63417 0.26834 0.05713 1.00000
  Pb3 Pb 0.63417 0.26834 0.44287 1.00000
  Pb4 Pb 0.36583 0.73166 0.94287 1.00000
  Se1 Se 0.28357 0.56715 0.13065 1.00000
  Se2 Se 0.71643 0.43285 0.63065 1.00000
  Se3 Se 0.71643 0.43285 0.86935 1.00000
  Se4 Se 0.28357 0.56715 0.36935 1.00000
  Se5 Se 0.00000 0.00000 0.50000 1.00000
  Se6 Se 0.00000 0.00000 0.00000 1.00000
  Se7 Se 0.44142 0.88283 0.75000 1.00000
  Se8 Se 0.55858 0.11717 0.25000 1.00000
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