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Ac3BrN2

Alexandria ALEX

Alex-ID: agm005802512 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3BrN2
Alex-ID
agm005802512
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.86
ų
Cell a
4.0238
Å
Cell b
7.4841
Å
Cell c
11.0617
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3BrN2
Ac
6.00 · 50.0%
Br
2.00 · 16.7%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0867
eV/atom
Formation energy
-1.2799
eV/atom
Corrected total energy
-75.1649
eV
Raw total energy
-75.1649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.8064
Total magnetisation
2.2321
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ac2Br3N Ac AcN

Computed at

2023-08-23 15:13:38.760386

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: agm005802512).

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 agm005802512
data_agm005802512
_cell_length_a     4.02382
_cell_length_b     7.48412
_cell_length_c     11.06169
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.59427
_cell_volume       320.85747
_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 0.61818 0.23637 0.06065 1.00000
  Ac2 Ac 0.05886 0.11772 0.75000 1.00000
  Ac3 Ac 0.61818 0.23637 0.43935 1.00000
  Ac4 Ac 0.94114 0.88228 0.25000 1.00000
  Ac5 Ac 0.38182 0.76363 0.93935 1.00000
  Ac6 Ac 0.38182 0.76363 0.56065 1.00000
  Br1 Br 0.25347 0.50694 0.25000 1.00000
  Br2 Br 0.74653 0.49306 0.75000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
  N2 N 0.00000 0.00000 0.50000 1.00000
  N3 N 0.53932 0.07864 0.25000 1.00000
  N4 N 0.46068 0.92136 0.75000 1.00000
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