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Ac8CuP3Br4

Alexandria ALEX

Alex-ID: agm004714857 · Space group: R-3m (#166)

Basic Information

Formula
Ac8CuP3Br4
Alex-ID
agm004714857
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
521.54
ų
Cell a
8.8938
Å
Cell b
9.1832
Å
Cell c
8.8941
Å
α angle
118.97
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8CuP3Br4
Ac
8.00 · 50.0%
Cu
1.00 · 6.3%
P
3.00 · 18.8%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0755
eV/atom
Formation energy
-1.2330
eV/atom
Corrected total energy
-79.6773
eV
Raw total energy
-79.6773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.2034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac6P5Br Ac2PBr2 AcCu2 Ac

Computed at

2023-02-05 03:43:57.508138

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: agm004714857).

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 agm004714857
data_agm004714857
_cell_length_a     8.89385
_cell_length_b     9.18323
_cell_length_c     8.89406
_cell_angle_alpha  118.96568
_cell_angle_beta   119.99921
_cell_angle_gamma  90.00000
_cell_volume       521.54383
_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 0.23694 0.71200 0.97507 1.00000
  Ac2 Ac 0.23694 0.71199 0.47388 1.00000
  Ac3 Ac 0.26316 0.28949 0.52633 1.00000
  Ac4 Ac 0.73812 0.71200 0.97507 1.00000
  Ac5 Ac 0.26188 0.28800 0.02493 1.00000
  Ac6 Ac 0.73684 0.71051 0.47367 1.00000
  Ac7 Ac 0.76306 0.28801 0.52612 1.00000
  Ac8 Ac 0.76306 0.28800 0.02493 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
  P3 P 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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