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Ac3Pb2Br

Alexandria ALEX

Alex-ID: agm005802503 · Space group: Immm (#71)

Basic Information

Formula
Ac3Pb2Br
Alex-ID
agm005802503
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
470.80
ų
Cell a
6.7350
Å
Cell b
8.3237
Å
Cell c
9.6874
Å
α angle
106.93
°
β angle
90.00
°
γ angle
113.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pb2Br
Ac
6.00 · 50.0%
Pb
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-0.8366
eV/atom
Corrected total energy
-52.8695
eV
Raw total energy
-52.8695
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
3.2906
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Ac4Pb3 AcBr3

Computed at

2023-08-07 06:31:18.583314

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: agm005802503).

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 agm005802503
data_agm005802503
_cell_length_a     6.73501
_cell_length_b     8.32374
_cell_length_c     9.68745
_cell_angle_alpha  106.93015
_cell_angle_beta   90.00000
_cell_angle_gamma  113.86394
_cell_volume       470.80170
_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 0.49990 0.00000 0.75000 1.00000
  Ac2 Ac 0.50010 0.00000 0.25000 1.00000
  Ac3 Ac 0.82542 0.65057 0.91265 1.00000
  Ac4 Ac 0.17485 0.34943 0.58735 1.00000
  Ac5 Ac 0.82515 0.65057 0.41265 1.00000
  Ac6 Ac 0.17458 0.34943 0.08735 1.00000
  Pb1 Pb 0.33755 0.67531 0.41888 1.00000
  Pb2 Pb 0.33776 0.67531 0.91888 1.00000
  Pb3 Pb 0.66224 0.32469 0.08112 1.00000
  Pb4 Pb 0.66245 0.32469 0.58112 1.00000
  Br1 Br 0.00003 0.00000 0.25000 1.00000
  Br2 Br 0.99997 0.00000 0.75000 1.00000
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