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CaAc3Ni2

Alexandria ALEX

Alex-ID: agm005688593 · Space group: C2/m (#12)

Basic Information

Formula
CaAc3Ni2
Alex-ID
agm005688593
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.18
ų
Cell a
4.0852
Å
Cell b
9.1127
Å
Cell c
10.9097
Å
α angle
79.09
°
β angle
79.21
°
γ angle
77.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc3Ni2
Ca
2.00 · 16.7%
Ac
6.00 · 50.0%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0222
eV/atom
Formation energy
-0.1634
eV/atom
Corrected total energy
-53.7514
eV
Raw total energy
-53.7514
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
13.5735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1487_spg12

Decomposition

Ac2Ni AcNi Ca

Computed at

2023-08-07 08:55:43.479495

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: agm005688593).

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 agm005688593
data_agm005688593
_cell_length_a     4.08518
_cell_length_b     9.11271
_cell_length_c     10.90970
_cell_angle_alpha  79.09479
_cell_angle_beta   79.20901
_cell_angle_gamma  77.04725
_cell_volume       384.17786
_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 0.83833 0.56331 0.76003 1.00000
  Ca2 Ca 0.16167 0.43669 0.23997 1.00000
  Ac1 Ac 0.15862 0.93488 0.74787 1.00000
  Ac2 Ac 0.84138 0.06512 0.25213 1.00000
  Ac3 Ac 0.41322 0.23415 0.93942 1.00000
  Ac4 Ac 0.58678 0.76585 0.06058 1.00000
  Ac5 Ac 0.58772 0.27442 0.55014 1.00000
  Ac6 Ac 0.41228 0.72558 0.44986 1.00000
  Ni1 Ni 0.23106 0.57571 0.96216 1.00000
  Ni2 Ni 0.76894 0.42429 0.03784 1.00000
  Ni3 Ni 0.76562 0.92450 0.54426 1.00000
  Ni4 Ni 0.23438 0.07550 0.45574 1.00000
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