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BaCo(NiP4)2

Alexandria ALEX

Alex-ID: agm004895370 · Space group: R-3 (#148)

Basic Information

Formula
BaCo(NiP4)2
Alex-ID
agm004895370
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
211.72
ų
Cell a
5.5150
Å
Cell b
5.5150
Å
Cell c
8.6455
Å
α angle
71.40
°
β angle
71.40
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCo(NiP4)2
Ba
1.00 · 8.3%
Co
1.00 · 8.3%
Ni
2.00 · 16.7%
P
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4951
eV/atom
Formation energy
-0.0603
eV/atom
Corrected total energy
-64.6174
eV
Raw total energy
-64.6174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Ba(NiP2)2 Ba3P14 CoP3 NiP2

Computed at

2023-01-06 18:07:39.591627

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: agm004895370).

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 agm004895370
data_agm004895370
_cell_length_a     5.51501
_cell_length_b     5.51501
_cell_length_c     8.64548
_cell_angle_alpha  71.40036
_cell_angle_beta   71.40036
_cell_angle_gamma  60.00000
_cell_volume       211.71873
_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 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.24084 0.24084 0.27748 1.00000
  Ni2 Ni 0.75916 0.75916 0.72252 1.00000
  P1 P 0.15219 0.15219 0.54343 1.00000
  P2 P 0.59096 0.34245 0.10927 1.00000
  P3 P 0.84781 0.84781 0.45657 1.00000
  P4 P 0.95732 0.59096 0.10927 1.00000
  P5 P 0.04268 0.40904 0.89073 1.00000
  P6 P 0.34245 0.95732 0.10927 1.00000
  P7 P 0.65755 0.04268 0.89073 1.00000
  P8 P 0.40904 0.65755 0.89073 1.00000
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