Ca9(Ni13P6)2

Alexandria ALEX

Alex-ID: agm008237474 · Space group: P-6m2 (#187)

Alexandria Database API

Basic Information

Formula

Ca9(Ni13P6)2

Alex-ID

agm008237474

Elements

Sites

Space group

P-6m2 (#187)

Crystal system

hexagonal

Volume

673.46

Å³

Cell a

14.2615

Cell b

14.2615

Cell c

3.8234

α angle

90.00

β angle

90.00

γ angle

120.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ca9(Ni13P6)2

9.00 · 19.1%

26.00 · 55.3%

12.00 · 25.5%

Energy & Stability

Energy above hull

0.0357

eV/atom

Formation energy

-0.6381

eV/atom

Corrected total energy

-263.3066

Raw total energy

-263.3066

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0007

DOS at Fermi level

40.6122

Total magnetisation

1.3228

μB

Additional Information

Prototype ID

A9B12C26_0_spg187

Decomposition

Ca5Ni19 CaNi5P2 CaNiP

Computed at

2024-06-24 11:28:00.555745

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: agm008237474).

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 agm008237474
data_agm008237474
_cell_length_a     14.26148
_cell_length_b     14.26148
_cell_length_c     3.82343
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       673.46088
_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
  Ca1 Ca 0.37628 0.18814 0.50000 1.00000
  Ca2 Ca 0.81186 0.18814 0.50000 1.00000
  Ca3 Ca 0.81186 0.62372 0.50000 1.00000
  Ca4 Ca 0.81898 0.90949 0.50000 1.00000
  Ca5 Ca 0.09051 0.90949 0.50000 1.00000
  Ca6 Ca 0.09051 0.18102 0.50000 1.00000
  Ca7 Ca 0.15337 0.57668 0.00000 1.00000
  Ca8 Ca 0.42332 0.57668 0.00000 1.00000
  Ca9 Ca 0.42332 0.84663 0.00000 1.00000
  Ni1 Ni 0.61914 0.80957 0.00000 1.00000
  Ni2 Ni 0.19043 0.80957 0.00000 1.00000
  Ni3 Ni 0.19043 0.38086 0.00000 1.00000
  Ni4 Ni 0.79889 0.39944 0.50000 1.00000
  Ni5 Ni 0.60056 0.39944 0.50000 1.00000
  Ni6 Ni 0.60056 0.20111 0.50000 1.00000
  Ni7 Ni 0.55600 0.27800 0.00000 1.00000
  Ni8 Ni 0.72200 0.27800 0.00000 1.00000
  Ni9 Ni 0.72200 0.44400 0.00000 1.00000
  Ni10 Ni 0.19014 0.09507 0.00000 1.00000
  Ni11 Ni 0.90493 0.09507 0.00000 1.00000
  Ni12 Ni 0.90493 0.80986 0.00000 1.00000
  Ni13 Ni 0.32433 0.37994 0.50000 1.00000
  Ni14 Ni 0.62006 0.94439 0.50000 1.00000
  Ni15 Ni 0.32433 0.94439 0.50000 1.00000
  Ni16 Ni 0.05561 0.67567 0.50000 1.00000
  Ni17 Ni 0.62006 0.67567 0.50000 1.00000
  Ni18 Ni 0.05561 0.37994 0.50000 1.00000
  Ni19 Ni 0.62121 0.07235 0.00000 1.00000
  Ni20 Ni 0.92765 0.54885 0.00000 1.00000
  Ni21 Ni 0.62121 0.54885 0.00000 1.00000
  Ni22 Ni 0.45115 0.37879 0.00000 1.00000
  Ni23 Ni 0.92765 0.37879 0.00000 1.00000
  Ni24 Ni 0.45115 0.07235 0.00000 1.00000
  Ni25 Ni 0.33333 0.66667 0.50000 1.00000
  Ni26 Ni 0.00000 0.00000 0.00000 1.00000
  P1 P 0.97255 0.48628 0.50000 1.00000
  P2 P 0.51372 0.48628 0.50000 1.00000
  P3 P 0.51372 0.02745 0.50000 1.00000
  P4 P 0.72453 0.99755 0.00000 1.00000
  P5 P 0.00245 0.72698 0.00000 1.00000
  P6 P 0.72453 0.72698 0.00000 1.00000
  P7 P 0.27302 0.27547 0.00000 1.00000
  P8 P 0.00245 0.27547 0.00000 1.00000
  P9 P 0.27302 0.99755 0.00000 1.00000
  P10 P 0.51546 0.75773 0.50000 1.00000
  P11 P 0.24227 0.75773 0.50000 1.00000
  P12 P 0.24227 0.48454 0.50000 1.00000

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