Ba4Na(NiP)10

Alexandria ALEX

Alex-ID: agm021011262 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula

Ba4Na(NiP)10

Alex-ID

agm021011262

Elements

Sites

Space group

I4/m (#87)

Crystal system

tetragonal

Volume

459.68

Å³

Cell a

8.6083

Cell b

8.6083

Cell c

8.6083

α angle

118.68

β angle

118.68

γ angle

92.30

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba4Na(NiP)10

4.00 · 16.0%

1.00 · 4.0%

10.00 · 40.0%

Energy & Stability

Energy above hull

0.0120

eV/atom

Formation energy

-0.7109

eV/atom

Corrected total energy

-138.7201

Raw total energy

-138.7201

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.4663

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB4C10D10_1_spg87

Decomposition

Ba(NiP)2 Na5P4 Ba3P4 BaNi9P5

Computed at

2024-12-31 12:13:30

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: agm021011262).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm021011262
data_agm021011262
_cell_length_a     8.60834
_cell_length_b     8.60834
_cell_length_c     8.60834
_cell_angle_alpha  118.67830
_cell_angle_beta   118.67830
_cell_angle_gamma  92.30491
_cell_volume       459.67769
_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 0.39002 0.19558 0.58560 1.00000
  Ba2 Ba 0.80442 0.39002 0.19444 1.00000
  Ba3 Ba 0.19558 0.60998 0.80556 1.00000
  Ba4 Ba 0.60998 0.80442 0.41440 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.15144 0.44603 0.09979 1.00000
  Ni2 Ni 0.55397 0.65376 0.70541 1.00000
  Ni3 Ni 0.94835 0.84856 0.29459 1.00000
  Ni4 Ni 0.34624 0.05165 0.90021 1.00000
  Ni5 Ni 0.75000 0.25000 0.50000 1.00000
  Ni6 Ni 0.44603 0.34624 0.29459 1.00000
  Ni7 Ni 0.84856 0.55397 0.90021 1.00000
  Ni8 Ni 0.25000 0.75000 0.50000 1.00000
  Ni9 Ni 0.65376 0.94835 0.09979 1.00000
  Ni10 Ni 0.05165 0.15144 0.70541 1.00000
  P1 P 0.26157 0.46069 0.40350 1.00000
  P2 P 0.65408 0.65408 0.00000 1.00000
  P3 P 0.05719 0.85807 0.59650 1.00000
  P4 P 0.46069 0.05719 0.19911 1.00000
  P5 P 0.85807 0.26157 0.80089 1.00000
  P6 P 0.34592 0.34592 0.00000 1.00000
  P7 P 0.73843 0.53931 0.59650 1.00000
  P8 P 0.14193 0.73843 0.19911 1.00000
  P9 P 0.53931 0.94281 0.80089 1.00000
  P10 P 0.94281 0.14193 0.40350 1.00000

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