Navigation

HEAS Data Platform · Materials Science Database

Ca5Al11Ni6

Alexandria ALEX

Alex-ID: agm008604264 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Ca5Al11Ni6
Alex-ID
agm008604264
Elements
3
Sites
22
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
393.40
ų
Cell a
9.8728
Å
Cell b
9.8728
Å
Cell c
4.0371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Al11Ni6
Ca
5.00 · 22.7%
Al
11.00 · 50.0%
Ni
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0631
eV/atom
Formation energy
-0.4313
eV/atom
Corrected total energy
-95.4029
eV
Raw total energy
-95.4029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6C11_2_spg65

Decomposition

CaAl2Ni AlNi

Computed at

2024-04-21 05:57:09.000565

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: agm008604264).

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 agm008604264
data_agm008604264
_cell_length_a     9.87281
_cell_length_b     9.87281
_cell_length_c     4.03708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.33084
_cell_volume       393.39690
_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 0.53497 0.18333 0.50000 1.00000
  Ca2 Ca 0.81667 0.46503 0.50000 1.00000
  Ca3 Ca 0.18333 0.53497 0.50000 1.00000
  Ca4 Ca 0.46503 0.81667 0.50000 1.00000
  Ca5 Ca 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.79898 0.79898 0.50000 1.00000
  Al2 Al 0.20102 0.20102 0.50000 1.00000
  Al3 Al 0.21887 0.78113 0.00000 1.00000
  Al4 Al 0.32762 0.04505 0.00000 1.00000
  Al5 Al 0.65604 0.65604 0.00000 1.00000
  Al6 Al 0.34396 0.34396 0.00000 1.00000
  Al7 Al 0.67238 0.95495 0.00000 1.00000
  Al8 Al 0.78113 0.21887 0.00000 1.00000
  Al9 Al 0.04505 0.32762 0.00000 1.00000
  Al10 Al 0.50000 0.50000 0.50000 1.00000
  Al11 Al 0.95495 0.67238 0.00000 1.00000
  Ni1 Ni 0.40538 0.59462 0.00000 1.00000
  Ni2 Ni 0.04585 0.77825 0.50000 1.00000
  Ni3 Ni 0.95415 0.22175 0.50000 1.00000
  Ni4 Ni 0.59462 0.40538 0.00000 1.00000
  Ni5 Ni 0.22175 0.95415 0.50000 1.00000
  Ni6 Ni 0.77825 0.04585 0.50000 1.00000
Get direct link