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NiMoAsBr2

Alexandria ALEX

Alex-ID: agm001681663 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NiMoAsBr2
Alex-ID
agm001681663
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
111.50
ų
Cell a
4.8138
Å
Cell b
4.8138
Å
Cell c
4.8119
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiMoAsBr2
Ni
1.00 · 20.0%
Mo
1.00 · 20.0%
As
1.00 · 20.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
1.3305
eV/atom
Formation energy
0.8135
eV/atom
Corrected total energy
-20.5426
eV
Raw total energy
-20.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9026
Total magnetisation
3.2601
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

NiAs2 MoBr2 Ni11As8

Computed at

2020-02-22 06:52:20

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: agm001681663).

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 agm001681663
data_agm001681663
_cell_length_a     4.81380
_cell_length_b     4.81380
_cell_length_c     4.81188
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       111.50420
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  As1 As 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.00000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.00000 1.00000
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