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KBa(NiP)4

Alexandria ALEX

Alex-ID: agm022077288 · Space group: Cmmm (#65)

Basic Information

Formula
KBa(NiP)4
Alex-ID
agm022077288
Elements
4
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.31
ų
Cell a
6.6631
Å
Cell b
6.6631
Å
Cell c
5.5895
Å
α angle
90.00
°
β angle
90.00
°
γ angle
131.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa(NiP)4
K
1.00 · 10.0%
Ba
1.00 · 10.0%
Ni
4.00 · 40.0%
P
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
-0.6420
eV/atom
Corrected total energy
-54.2200
eV
Raw total energy
-54.2200
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7912
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4_25_spg65

Decomposition

Ba(NiP)2 K2NiP2 K2P3 BaNi9P5

Computed at

2024-11-13 10:30:12.981586

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: agm022077288).

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 agm022077288
data_agm022077288
_cell_length_a     6.66312
_cell_length_b     6.66312
_cell_length_c     5.58951
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  131.34376
_cell_volume       186.30725
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.00000 0.75103 1.00000
  Ni2 Ni 0.00000 0.50000 0.24897 1.00000
  Ni3 Ni 0.00000 0.50000 0.75103 1.00000
  Ni4 Ni 0.50000 0.00000 0.24897 1.00000
  P1 P 0.33997 0.66003 0.00000 1.00000
  P2 P 0.83840 0.16160 0.50000 1.00000
  P3 P 0.16160 0.83840 0.50000 1.00000
  P4 P 0.66003 0.33997 0.00000 1.00000
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