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Ac6P2BrN3

Alexandria ALEX

Alex-ID: agm004597686 · Space group: C2/m (#12)

Basic Information

Formula
Ac6P2BrN3
Alex-ID
agm004597686
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.03
ų
Cell a
4.1168
Å
Cell b
8.5220
Å
Cell c
9.4024
Å
α angle
105.83
°
β angle
102.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6P2BrN3
Ac
6.00 · 50.0%
P
2.00 · 16.7%
Br
1.00 · 8.3%
N
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-1.3119
eV/atom
Corrected total energy
-76.7429
eV
Raw total energy
-76.7429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0352
eV
DOS at Fermi level
4.1463
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ac6P5Br Ac2Br3N Ac AcN

Computed at

2022-06-28 05:57:29.353813

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: agm004597686).

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 agm004597686
data_agm004597686
_cell_length_a     4.11683
_cell_length_b     8.52196
_cell_length_c     9.40244
_cell_angle_alpha  105.82977
_cell_angle_beta   102.64582
_cell_angle_gamma  90.00000
_cell_volume       309.03474
_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 0.32027 0.92995 0.64054 1.00000
  Ac2 Ac 0.66347 0.59223 0.32694 1.00000
  Ac3 Ac 0.67973 0.07005 0.35946 1.00000
  Ac4 Ac 0.98890 0.28316 0.97780 1.00000
  Ac5 Ac 0.01110 0.71684 0.02220 1.00000
  Ac6 Ac 0.33653 0.40777 0.67306 1.00000
  P1 P 0.83909 0.67604 0.67819 1.00000
  P2 P 0.16091 0.32396 0.32181 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.83011 0.16192 0.66022 1.00000
  N3 N 0.16989 0.83808 0.33978 1.00000
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