Navigation

HEAS Data Platform · Materials Science Database

Ac4NiBr2N

Alexandria ALEX

Alex-ID: agm004813680 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Ac4NiBr2N
Alex-ID
agm004813680
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
237.02
ų
Cell a
4.0190
Å
Cell b
7.2661
Å
Cell c
8.5184
Å
α angle
107.68
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NiBr2N
Ac
4.00 · 50.0%
Ni
1.00 · 12.5%
Br
2.00 · 25.0%
N
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-1.0385
eV/atom
Corrected total energy
-41.8235
eV
Raw total energy
-41.8235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3597
Total magnetisation
0.0018
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

Ac2Ni Ac2Br3N Ac AcN

Computed at

2022-07-18 14:00:46.725020

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: agm004813680).

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 agm004813680
data_agm004813680
_cell_length_a     4.01905
_cell_length_b     7.26611
_cell_length_c     8.51835
_cell_angle_alpha  107.67539
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.01660
_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 0.50000 0.24488 0.18986 1.00000
  Ac2 Ac 0.50000 0.75512 0.81014 1.00000
  Ac3 Ac 0.00000 0.29400 0.81104 1.00000
  Ac4 Ac 0.00000 0.70600 0.18896 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
Get direct link