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Ca2Ni6P7Rh6

Alexandria ALEX

Alex-ID: agm009687900 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca2Ni6P7Rh6
Alex-ID
agm009687900
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
290.37
ų
Cell a
9.5589
Å
Cell b
9.5589
Å
Cell c
3.6695
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ni6P7Rh6
Ca
2.00 · 9.5%
Ni
6.00 · 28.6%
P
7.00 · 33.3%
Rh
6.00 · 28.6%

Energy & Stability

Energy above hull
0.0496
eV/atom
Formation energy
-0.7359
eV/atom
Corrected total energy
-136.1401
eV
Raw total energy
-136.1401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2263
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B6C6D7_0_spg174

Decomposition

Ca5P12Rh19 NiPRh CaNi5P3

Computed at

2024-05-05 07:20:56.047362

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: agm009687900).

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 agm009687900
data_agm009687900
_cell_length_a     9.55890
_cell_length_b     9.55890
_cell_length_c     3.66950
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       290.37137
_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 0.00000 0.00000 0.50000 1.00000
  Ca2 Ca 0.33333 0.66667 0.00000 1.00000
  Ni1 Ni 0.81705 0.59637 0.50000 1.00000
  Ni2 Ni 0.77932 0.18295 0.50000 1.00000
  Ni3 Ni 0.40363 0.22068 0.50000 1.00000
  Ni4 Ni 0.61001 0.71307 0.50000 1.00000
  Ni5 Ni 0.10305 0.38999 0.50000 1.00000
  Ni6 Ni 0.28693 0.89695 0.50000 1.00000
  P1 P 0.66667 0.33333 0.00000 1.00000
  P2 P 0.37451 0.44900 0.50000 1.00000
  P3 P 0.07449 0.62549 0.50000 1.00000
  P4 P 0.55100 0.92551 0.50000 1.00000
  P5 P 0.78727 0.74080 0.00000 1.00000
  P6 P 0.95354 0.21273 0.00000 1.00000
  P7 P 0.25920 0.04646 0.00000 1.00000
  Rh1 Rh 0.05189 0.77617 0.00000 1.00000
  Rh2 Rh 0.72428 0.94811 0.00000 1.00000
  Rh3 Rh 0.22383 0.27572 0.00000 1.00000
  Rh4 Rh 0.55708 0.48853 0.00000 1.00000
  Rh5 Rh 0.93145 0.44292 0.00000 1.00000
  Rh6 Rh 0.51147 0.06855 0.00000 1.00000
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