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NiBiAsO5

Alexandria ALEX

Alex-ID: agm026798581 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
NiBiAsO5
Alex-ID
agm026798581
Elements
4
Sites
32
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
450.90
ų
Cell a
5.3348
Å
Cell b
11.6872
Å
Cell c
7.8716
Å
α angle
90.00
°
β angle
113.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NiBiAsO5
Ni
4.00 · 12.5%
Bi
4.00 · 12.5%
As
4.00 · 12.5%
O
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-1.5631
eV/atom
Corrected total energy
-206.4420
eV
Raw total energy
-183.7402
eV

Electronic Structure

Indirect band gap
2.9766
eV
Direct band gap
3.0578
eV
DOS at Fermi level
0.0000
Total magnetisation
7.9217
μB

Additional Information

Prototype ID

ABCD5_164_spg2

Decomposition

NiBiAsO5

Computed at

2025-01-23 05:11:45

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: agm026798581).

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 agm026798581
data_agm026798581
_cell_length_a     5.33479
_cell_length_b     11.68723
_cell_length_c     7.87158
_cell_angle_alpha  90.00000
_cell_angle_beta   113.25932
_cell_angle_gamma  90.00000
_cell_volume       450.89694
_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 0.05280 0.07683 0.67913 1.00000
  Ni2 Ni 0.94720 0.57683 0.82087 1.00000
  Ni3 Ni 0.05280 0.42317 0.17913 1.00000
  Ni4 Ni 0.94720 0.92317 0.32087 1.00000
  Bi1 Bi 0.56947 0.60007 0.17883 1.00000
  Bi2 Bi 0.43053 0.39993 0.82117 1.00000
  Bi3 Bi 0.56947 0.89993 0.67883 1.00000
  Bi4 Bi 0.43053 0.10007 0.32117 1.00000
  As1 As 0.68330 0.14913 0.97046 1.00000
  As2 As 0.68330 0.35087 0.47046 1.00000
  As3 As 0.31670 0.85087 0.02954 1.00000
  As4 As 0.31670 0.64913 0.52954 1.00000
  O1 O 0.75493 0.42446 0.67427 1.00000
  O2 O 0.75493 0.07554 0.17427 1.00000
  O3 O 0.24507 0.92446 0.82573 1.00000
  O4 O 0.24507 0.57554 0.32573 1.00000
  O5 O 0.81406 0.28686 0.01098 1.00000
  O6 O 0.81406 0.21314 0.51098 1.00000
  O7 O 0.18594 0.71314 0.98902 1.00000
  O8 O 0.18594 0.78686 0.48902 1.00000
  O9 O 0.74306 0.97650 0.48501 1.00000
  O10 O 0.74306 0.52350 0.98501 1.00000
  O11 O 0.25694 0.47650 0.01499 1.00000
  O12 O 0.25694 0.02350 0.51499 1.00000
  O13 O 0.79830 0.42811 0.32972 1.00000
  O14 O 0.20170 0.57189 0.67028 1.00000
  O15 O 0.20170 0.92811 0.17028 1.00000
  O16 O 0.79830 0.07189 0.82972 1.00000
  O17 O 0.33899 0.17805 0.86581 1.00000
  O18 O 0.66101 0.67805 0.63419 1.00000
  O19 O 0.33899 0.32195 0.36581 1.00000
  O20 O 0.66101 0.82195 0.13419 1.00000
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