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HEAS Data Platform · Materials Science Database

BaNi5P3

Alexandria ALEX

Alex-ID: agm005950682 · Space group: Cmcm (#63)

Basic Information

Formula
BaNi5P3
Alex-ID
agm005950682
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
257.94
ų
Cell a
3.6561
Å
Cell b
6.2449
Å
Cell c
11.8149
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNi5P3
Ba
2.00 · 11.1%
Ni
10.00 · 55.6%
P
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.6661
eV/atom
Corrected total energy
-106.1331
eV
Raw total energy
-106.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_42_spg63

Decomposition

BaNiP BaNi9P5

Computed at

2023-08-01 04:58:58.126534

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: agm005950682).

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 agm005950682
data_agm005950682
_cell_length_a     3.65607
_cell_length_b     6.24491
_cell_length_c     11.81488
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.02108
_cell_volume       257.93896
_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
  Ba1 Ba 0.83573 0.67147 0.75000 1.00000
  Ba2 Ba 0.16427 0.32853 0.25000 1.00000
  Ni1 Ni 0.80360 0.60721 0.43606 1.00000
  Ni2 Ni 0.19640 0.39279 0.93606 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.00000 0.00000 0.00000 1.00000
  Ni5 Ni 0.44860 0.89721 0.14531 1.00000
  Ni6 Ni 0.55140 0.10279 0.85469 1.00000
  Ni7 Ni 0.55140 0.10279 0.64531 1.00000
  Ni8 Ni 0.80360 0.60721 0.06394 1.00000
  Ni9 Ni 0.19640 0.39279 0.56394 1.00000
  Ni10 Ni 0.44860 0.89721 0.35469 1.00000
  P1 P 0.38120 0.76239 0.96809 1.00000
  P2 P 0.88835 0.77670 0.25000 1.00000
  P3 P 0.38120 0.76239 0.53191 1.00000
  P4 P 0.61880 0.23761 0.46809 1.00000
  P5 P 0.11165 0.22330 0.75000 1.00000
  P6 P 0.61880 0.23761 0.03191 1.00000
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