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Ca3(Ac2Ni)2

Alexandria ALEX

Alex-ID: agm005672336 · Space group: C2/m (#12)

Basic Information

Formula
Ca3(Ac2Ni)2
Alex-ID
agm005672336
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.10
ų
Cell a
4.0947
Å
Cell b
10.3352
Å
Cell c
9.9583
Å
α angle
121.60
°
β angle
90.00
°
γ angle
101.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(Ac2Ni)2
Ca
3.00 · 33.3%
Ac
4.00 · 44.4%
Ni
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-34.4478
eV
Raw total energy
-34.4478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
11.7719
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B3C4_453_spg12

Decomposition

Ac2Ni Ca

Computed at

2023-06-26 19:53:29.372535

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: agm005672336).

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 agm005672336
data_agm005672336
_cell_length_a     4.09468
_cell_length_b     10.33516
_cell_length_c     9.95830
_cell_angle_alpha  121.60006
_cell_angle_beta   89.99999
_cell_angle_gamma  101.42557
_cell_volume       349.09800
_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 0.35956 0.71913 0.53824 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Ca3 Ca 0.64044 0.28087 0.46176 1.00000
  Ac1 Ac 0.70229 0.40459 0.12319 1.00000
  Ac2 Ac 0.07273 0.14546 0.72283 1.00000
  Ac3 Ac 0.92727 0.85454 0.27717 1.00000
  Ac4 Ac 0.29771 0.59541 0.87681 1.00000
  Ni1 Ni 0.31647 0.63295 0.20660 1.00000
  Ni2 Ni 0.68353 0.36705 0.79340 1.00000
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