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CaAcNi

Alexandria ALEX

Alex-ID: agm014128972 · Space group: C2/m (#12)

Basic Information

Formula
CaAcNi
Alex-ID
agm014128972
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.28
ų
Cell a
7.7116
Å
Cell b
7.7116
Å
Cell c
6.2289
Å
α angle
80.66
°
β angle
99.34
°
γ angle
148.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcNi
Ca
2.00 · 33.3%
Ac
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.1573
eV/atom
Corrected total energy
-24.7324
eV
Raw total energy
-24.7324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0283
eV
DOS at Fermi level
6.0727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8_spg63

Decomposition

AcNi Ca

Computed at

2024-12-25 20:43:57

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: agm014128972).

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 agm014128972
data_agm014128972
_cell_length_a     7.71156
_cell_length_b     7.71156
_cell_length_c     6.22886
_cell_angle_alpha  80.66455
_cell_angle_beta   99.33545
_cell_angle_gamma  148.95855
_cell_volume       188.28316
_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 0.91032 0.08968 0.71087 1.00000
  Ca2 Ca 0.08968 0.91032 0.28913 1.00000
  Ac1 Ac 0.34212 0.65788 0.19405 1.00000
  Ac2 Ac 0.65788 0.34212 0.80595 1.00000
  Ni1 Ni 0.26137 0.73863 0.62066 1.00000
  Ni2 Ni 0.73863 0.26137 0.37934 1.00000
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