Navigation

HEAS Data Platform · Materials Science Database

CaAc5Ni3

Alexandria ALEX

Alex-ID: agm005963349 · Space group: P2/m (#10)

Basic Information

Formula
CaAc5Ni3
Alex-ID
agm005963349
Elements
3
Sites
18
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
623.26
ų
Cell a
4.2595
Å
Cell b
6.9224
Å
Cell c
21.1410
Å
α angle
88.98
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc5Ni3
Ca
2.00 · 11.1%
Ac
10.00 · 55.6%
Ni
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0517
eV/atom
Formation energy
-0.1358
eV/atom
Corrected total energy
-82.2361
eV
Raw total energy
-82.2361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
17.4753
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_13_spg10

Decomposition

Ac2Ni AcNi Ca

Computed at

2023-08-01 05:29:09.449180

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: agm005963349).

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 agm005963349
data_agm005963349
_cell_length_a     4.25949
_cell_length_b     6.92235
_cell_length_c     21.14100
_cell_angle_alpha  88.98392
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.25918
_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 0.74092 0.22301 1.00000
  Ca2 Ca 0.00000 0.25908 0.77699 1.00000
  Ac1 Ac 0.50000 0.75736 0.72344 1.00000
  Ac2 Ac 0.50000 0.75817 0.05641 1.00000
  Ac3 Ac 0.50000 0.77609 0.38654 1.00000
  Ac4 Ac 0.00000 0.73237 0.88894 1.00000
  Ac5 Ac 0.00000 0.73562 0.55331 1.00000
  Ac6 Ac 0.00000 0.26438 0.44669 1.00000
  Ac7 Ac 0.00000 0.26763 0.11106 1.00000
  Ac8 Ac 0.50000 0.24183 0.94359 1.00000
  Ac9 Ac 0.50000 0.22391 0.61346 1.00000
  Ac10 Ac 0.50000 0.24264 0.27656 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.98893 0.66742 1.00000
  Ni3 Ni 0.00000 0.01107 0.33258 1.00000
  Ni4 Ni 0.50000 0.49904 0.83259 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50096 0.16741 1.00000
Get direct link