Ni(Ag2Br3)2

Alexandria ALEX

Alex-ID: agm006106938 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Ni(Ag2Br3)2

Alex-ID

agm006106938

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

665.58

Å³

Cell a

8.0738

Cell b

7.7179

Cell c

13.4128

α angle

71.34

β angle

72.48

γ angle

58.46

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ni(Ag2Br3)2

2.00 · 9.1%

8.00 · 36.4%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0530

eV/atom

Formation energy

-0.2877

eV/atom

Corrected total energy

-60.7806

Raw total energy

-60.7806

Electronic Structure

Indirect band gap

0.0643

Direct band gap

0.0814

DOS at Fermi level

4.2506

Total magnetisation

4.0012

μB

Additional Information

Prototype ID

AB4C6_63_spg9

Decomposition

AgBr NiBr2

Computed at

2023-10-17 18:13:18

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: agm006106938).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm006106938
data_agm006106938
_cell_length_a     8.07379
_cell_length_b     7.71793
_cell_length_c     13.41280
_cell_angle_alpha  71.33516
_cell_angle_beta   72.48394
_cell_angle_gamma  58.46267
_cell_volume       665.58070
_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
  Ni1 Ni 0.69028 0.74180 0.40919 1.00000
  Ni2 Ni 0.15873 0.24180 0.90919 1.00000
  Ag1 Ag 0.27246 0.00294 0.64468 1.00000
  Ag2 Ag 0.07991 0.50294 0.14468 1.00000
  Ag3 Ag 0.75742 0.21229 0.45513 1.00000
  Ag4 Ag 0.57516 0.71229 0.95513 1.00000
  Ag5 Ag 0.90636 0.67394 0.65594 1.00000
  Ag6 Ag 0.76376 0.17394 0.15594 1.00000
  Ag7 Ag 0.69528 0.24730 0.79863 1.00000
  Ag8 Ag 0.25880 0.74730 0.29863 1.00000
  Br1 Br 0.40486 0.53322 0.13942 1.00000
  Br2 Br 0.92249 0.03322 0.63942 1.00000
  Br3 Br 0.46223 0.61019 0.46334 1.00000
  Br4 Br 0.46424 0.11019 0.96334 1.00000
  Br5 Br 0.49967 0.07716 0.45440 1.00000
  Br6 Br 0.96877 0.57716 0.95440 1.00000
  Br7 Br 0.94100 0.10252 0.95130 1.00000
  Br8 Br 0.00518 0.60252 0.45130 1.00000
  Br9 Br 0.00805 0.16570 0.26332 1.00000
  Br10 Br 0.56293 0.66570 0.76332 1.00000
  Br11 Br 0.23539 0.31913 0.71884 1.00000
  Br12 Br 0.72665 0.81913 0.21884 1.00000

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