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Ca3Ni6As5

Alexandria ALEX

Alex-ID: agm005708384 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Ca3Ni6As5
Alex-ID
agm005708384
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
463.97
ų
Cell a
3.9498
Å
Cell b
9.7544
Å
Cell c
12.0425
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Ni6As5
Ca
6.00 · 21.4%
Ni
12.00 · 42.9%
As
10.00 · 35.7%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.6651
eV/atom
Corrected total energy
-146.5378
eV
Raw total energy
-146.5378
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1969
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

Ca7Ni17As12 Ca4Ni8As7 Ca3(NiAs)4

Computed at

2023-06-30 08:24:35.276999

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: agm005708384).

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 agm005708384
data_agm005708384
_cell_length_a     3.94979
_cell_length_b     9.75441
_cell_length_c     12.04251
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.97297
_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 0.25202 0.66052 1.00000
  Ca2 Ca 0.50000 0.74798 0.16052 1.00000
  Ca3 Ca 0.50000 0.74798 0.83948 1.00000
  Ca4 Ca 0.00000 0.25312 0.00000 1.00000
  Ca5 Ca 0.50000 0.74688 0.50000 1.00000
  Ca6 Ca 0.00000 0.25202 0.33948 1.00000
  Ni1 Ni 0.00000 0.00579 0.82951 1.00000
  Ni2 Ni 0.50000 0.99421 0.67049 1.00000
  Ni3 Ni 0.50000 0.38981 0.81424 1.00000
  Ni4 Ni 0.50000 0.50286 0.00000 1.00000
  Ni5 Ni 0.00000 0.49714 0.50000 1.00000
  Ni6 Ni 0.00000 0.61019 0.68576 1.00000
  Ni7 Ni 0.00000 0.61019 0.31424 1.00000
  Ni8 Ni 0.50000 0.01445 0.00000 1.00000
  Ni9 Ni 0.00000 0.00579 0.17049 1.00000
  Ni10 Ni 0.50000 0.38981 0.18576 1.00000
  Ni11 Ni 0.00000 0.98555 0.50000 1.00000
  Ni12 Ni 0.50000 0.99421 0.32951 1.00000
  As1 As 0.00000 0.51415 0.87142 1.00000
  As2 As 0.00000 0.85670 0.67075 1.00000
  As3 As 0.00000 0.88174 0.00000 1.00000
  As4 As 0.50000 0.48585 0.62858 1.00000
  As5 As 0.50000 0.11826 0.50000 1.00000
  As6 As 0.00000 0.51415 0.12858 1.00000
  As7 As 0.50000 0.48585 0.37142 1.00000
  As8 As 0.00000 0.85670 0.32925 1.00000
  As9 As 0.50000 0.14330 0.82925 1.00000
  As10 As 0.50000 0.14330 0.17075 1.00000
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