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Ca5Ni9As7

Alexandria ALEX

Alex-ID: agm005240490 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Ca5Ni9As7
Alex-ID
agm005240490
Elements
3
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
358.47
ų
Cell a
10.2203
Å
Cell b
10.2203
Å
Cell c
3.9628
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ni9As7
Ca
5.00 · 23.8%
Ni
9.00 · 42.9%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.6490
eV/atom
Corrected total energy
-108.2405
eV
Raw total energy
-108.2405
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7C9_0_spg174

Decomposition

Ca7Ni17As12 CaNiAs

Computed at

2023-05-08 15:35:36.604303

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: agm005240490).

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 agm005240490
data_agm005240490
_cell_length_a     10.22030
_cell_length_b     10.22030
_cell_length_c     3.96276
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       358.47236
_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 0.76113 0.88834 0.50000 1.00000
  Ca2 Ca 0.12721 0.23887 0.50000 1.00000
  Ca3 Ca 0.11166 0.87279 0.50000 1.00000
  Ca4 Ca 0.66667 0.33333 0.00000 1.00000
  Ca5 Ca 0.33333 0.66667 0.50000 1.00000
  Ni1 Ni 0.60229 0.01116 0.00000 1.00000
  Ni2 Ni 0.40887 0.39771 0.00000 1.00000
  Ni3 Ni 0.98884 0.59113 0.00000 1.00000
  Ni4 Ni 0.88534 0.18045 0.00000 1.00000
  Ni5 Ni 0.29511 0.11466 0.00000 1.00000
  Ni6 Ni 0.81955 0.70489 0.00000 1.00000
  Ni7 Ni 0.94126 0.40141 0.50000 1.00000
  Ni8 Ni 0.46015 0.05874 0.50000 1.00000
  Ni9 Ni 0.59859 0.53985 0.50000 1.00000
  As1 As 0.72844 0.15032 0.50000 1.00000
  As2 As 0.42189 0.27156 0.50000 1.00000
  As3 As 0.84968 0.57811 0.50000 1.00000
  As4 As 0.00000 0.00000 0.00000 1.00000
  As5 As 0.56503 0.65606 0.00000 1.00000
  As6 As 0.09103 0.43497 0.00000 1.00000
  As7 As 0.34394 0.90897 0.00000 1.00000
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