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Ac3BiBrN

Alexandria ALEX

Alex-ID: agm005032276 · Space group: P2_1/m (#11)

Basic Information

Formula
Ac3BiBrN
Alex-ID
agm005032276
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
437.37
ų
Cell a
4.4160
Å
Cell b
9.8966
Å
Cell c
10.0585
Å
α angle
95.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3BiBrN
Ac
6.00 · 50.0%
Bi
2.00 · 16.7%
Br
2.00 · 16.7%
N
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
-1.1603
eV/atom
Corrected total energy
-65.5872
eV
Raw total energy
-65.5871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
5.5802
Total magnetisation
0.8519
μB

Additional Information

Prototype ID

ABCD3_393_spg11

Decomposition

Ac2BiN Ac2Br3N AcBi Ac

Computed at

2022-07-07 03:43:45.247674

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: agm005032276).

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 agm005032276
data_agm005032276
_cell_length_a     4.41603
_cell_length_b     9.89656
_cell_length_c     10.05851
_cell_angle_alpha  95.76224
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       437.37091
_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 0.75000 0.90319 0.16496 1.00000
  Ac2 Ac 0.25000 0.09681 0.83504 1.00000
  Ac3 Ac 0.25000 0.84640 0.50368 1.00000
  Ac4 Ac 0.75000 0.15360 0.49632 1.00000
  Ac5 Ac 0.75000 0.40853 0.13773 1.00000
  Ac6 Ac 0.25000 0.59147 0.86227 1.00000
  Bi1 Bi 0.25000 0.16853 0.19767 1.00000
  Bi2 Bi 0.75000 0.83147 0.80233 1.00000
  Br1 Br 0.25000 0.65563 0.19416 1.00000
  Br2 Br 0.75000 0.34437 0.80584 1.00000
  N1 N 0.25000 0.08324 0.59737 1.00000
  N2 N 0.75000 0.91676 0.40263 1.00000
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