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Pr4NiAsBr2

Alexandria ALEX

Alex-ID: agm004813645 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4NiAsBr2
Alex-ID
agm004813645
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
230.80
ų
Cell a
4.1058
Å
Cell b
7.5918
Å
Cell c
7.7515
Å
α angle
107.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4NiAsBr2
Pr
4.00 · 50.0%
Ni
1.00 · 12.5%
As
1.00 · 12.5%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0651
eV/atom
Formation energy
-1.0867
eV/atom
Corrected total energy
-41.6086
eV
Raw total energy
-41.6086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrNi Pr3Ni Pr2AsBr2

Computed at

2023-01-27 12:45:56.460829

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: agm004813645).

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 agm004813645
data_agm004813645
_cell_length_a     4.10575
_cell_length_b     7.59181
_cell_length_c     7.75151
_cell_angle_alpha  107.20670
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.80165
_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
  Pr1 Pr 0.50000 0.21305 0.20040 1.00000
  Pr2 Pr 0.50000 0.78695 0.79960 1.00000
  Pr3 Pr 0.00000 0.25765 0.78508 1.00000
  Pr4 Pr 0.00000 0.74235 0.21492 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.50000 1.00000
  Br2 Br 0.00000 0.50000 0.50000 1.00000
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