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Ac3P2Br

Alexandria ALEX

Alex-ID: agm005754396 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3P2Br
Alex-ID
agm005754396
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
462.98
ų
Cell a
4.4679
Å
Cell b
8.5884
Å
Cell c
12.4958
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3P2Br
Ac
6.00 · 50.0%
P
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3446
eV/atom
Formation energy
-1.1565
eV/atom
Corrected total energy
-63.5133
eV
Raw total energy
-63.5133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
7.4399
Total magnetisation
2.5382
μB

Additional Information

Prototype ID

AB2C3_1467_spg63

Decomposition

Ac6P5Br Ac2PBr2 Ac

Computed at

2023-08-24 06:47:35.094891

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: agm005754396).

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 agm005754396
data_agm005754396
_cell_length_a     4.46786
_cell_length_b     8.58843
_cell_length_c     12.49582
_cell_angle_alpha  89.99975
_cell_angle_beta   90.00000
_cell_angle_gamma  105.07657
_cell_volume       462.98416
_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 0.62602 0.25205 0.02043 1.00000
  Ac2 Ac 0.00779 0.01558 0.75000 1.00000
  Ac3 Ac 0.62602 0.25205 0.47956 1.00000
  Ac4 Ac 0.99221 0.98442 0.25000 1.00000
  Ac5 Ac 0.37398 0.74795 0.97957 1.00000
  Ac6 Ac 0.37398 0.74795 0.52044 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.61055 0.22111 0.25000 1.00000
  P4 P 0.38945 0.77889 0.75000 1.00000
  Br1 Br 0.34684 0.69367 0.25000 1.00000
  Br2 Br 0.65316 0.30633 0.75000 1.00000
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