Navigation

HEAS Data Platform · Materials Science Database

Ac3(BrN)2

Alexandria ALEX

Alex-ID: agm003304540 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ac3(BrN)2
Alex-ID
agm003304540
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
199.57
ų
Cell a
3.8169
Å
Cell b
6.8239
Å
Cell c
8.1170
Å
α angle
100.24
°
β angle
90.03
°
γ angle
106.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(BrN)2
Ac
3.00 · 42.9%
Br
2.00 · 28.6%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0866
eV/atom
Formation energy
-1.5239
eV/atom
Corrected total energy
-42.2434
eV
Raw total energy
-42.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5410
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_29_spg12

Decomposition

Ac2Br3N Ac AcN

Computed at

2022-02-03 19:23:55.776036

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: agm003304540).

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 agm003304540
data_agm003304540
_cell_length_a     3.81686
_cell_length_b     6.82391
_cell_length_c     8.11698
_cell_angle_alpha  100.24140
_cell_angle_beta   90.02686
_cell_angle_gamma  106.13653
_cell_volume       199.57102
_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 0.00000 0.00000 0.00000 1.00000
  Ac2 Ac 0.77558 0.55186 0.20243 1.00000
  Ac3 Ac 0.22442 0.44814 0.79757 1.00000
  Br1 Br 0.87992 0.76180 0.62109 1.00000
  Br2 Br 0.12008 0.23820 0.37891 1.00000
  N1 N 0.63872 0.27757 0.95072 1.00000
  N2 N 0.36128 0.72243 0.04928 1.00000
Get direct link