Navigation

HEAS Data Platform · Materials Science Database

Ac3Ni2Br

Alexandria ALEX

Alex-ID: agm005754285 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3Ni2Br
Alex-ID
agm005754285
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
371.40
ų
Cell a
4.6656
Å
Cell b
7.8092
Å
Cell c
10.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ni2Br
Ac
6.00 · 50.0%
Ni
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2639
eV/atom
Formation energy
-0.3993
eV/atom
Corrected total energy
-55.9235
eV
Raw total energy
-55.9235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0203
eV
DOS at Fermi level
9.9084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

Ac2Ni2Br Ac

Computed at

2023-08-23 04:53:33.121214

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: agm005754285).

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 agm005754285
data_agm005754285
_cell_length_a     4.66557
_cell_length_b     7.80917
_cell_length_c     10.68135
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00000
_cell_angle_gamma  107.38096
_cell_volume       371.39699
_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 0.62100 0.24201 0.05137 1.00000
  Ac2 Ac 0.09856 0.19712 0.75000 1.00000
  Ac3 Ac 0.62100 0.24201 0.44863 1.00000
  Ac4 Ac 0.90144 0.80288 0.25000 1.00000
  Ac5 Ac 0.37900 0.75799 0.94863 1.00000
  Ac6 Ac 0.37900 0.75799 0.55137 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.48984 0.97969 0.25000 1.00000
  Ni4 Ni 0.51016 0.02031 0.75000 1.00000
  Br1 Br 0.22643 0.45287 0.25000 1.00000
  Br2 Br 0.77357 0.54713 0.75000 1.00000
Get direct link