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Ca8NiCl4

Alexandria ALEX

Alex-ID: agm098042380 · Space group: P1 (#1)

Basic Information

Formula
Ca8NiCl4
Alex-ID
agm098042380
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
412.18
ų
Cell a
3.8580
Å
Cell b
10.1346
Å
Cell c
10.9733
Å
α angle
73.89
°
β angle
90.45
°
γ angle
90.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8NiCl4
Ca
8.00 · 61.5%
Ni
1.00 · 7.7%
Cl
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1731
eV/atom
Formation energy
-1.1460
eV/atom
Corrected total energy
-41.7140
eV
Raw total energy
-41.7140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0457
eV
DOS at Fermi level
8.8058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1530_spg1

Decomposition

Ca2Ni Ca CaCl2

Computed at

2025-06-12 17:36:23

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: agm098042380).

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 agm098042380
data_agm098042380
_cell_length_a     3.85805
_cell_length_b     10.13458
_cell_length_c     10.97332
_cell_angle_alpha  73.88760
_cell_angle_beta   90.44959
_cell_angle_gamma  90.37850
_cell_volume       412.18293
_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 0.20284 0.30173 0.93962 1.00000
  Ca2 Ca 0.18590 0.57237 0.16103 1.00000
  Ca3 Ca 0.18903 0.65742 0.72167 1.00000
  Ca4 Ca 0.19476 0.05863 0.71428 1.00000
  Ca5 Ca 0.67882 0.76441 0.38812 1.00000
  Ca6 Ca 0.68714 0.21059 0.26773 1.00000
  Ca7 Ca 0.69390 0.39660 0.59604 1.00000
  Ca8 Ca 0.70954 0.95017 0.02386 1.00000
  Ni1 Ni 0.69853 0.18197 0.82295 1.00000
  Cl1 Cl 0.18147 0.98368 0.34609 1.00000
  Cl2 Cl 0.19762 0.78589 0.92045 1.00000
  Cl3 Cl 0.19084 0.26203 0.46562 1.00000
  Cl4 Cl 0.68961 0.87452 0.63254 1.00000
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