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Ca8AcNi4

Alexandria ALEX

Alex-ID: agm098133136 · Space group: Pm (#6)

Basic Information

Formula
Ca8AcNi4
Alex-ID
agm098133136
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
397.82
ų
Cell a
3.9490
Å
Cell b
10.3078
Å
Cell c
10.8158
Å
α angle
64.64
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8AcNi4
Ca
8.00 · 61.5%
Ac
1.00 · 7.7%
Ni
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-0.0313
eV/atom
Corrected total energy
-43.6677
eV
Raw total energy
-43.6677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1597_spg6

Decomposition

AcNi Ca2Ni Ca

Computed at

2025-06-02 15:33:03

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: agm098133136).

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 agm098133136
data_agm098133136
_cell_length_a     3.94896
_cell_length_b     10.30776
_cell_length_c     10.81580
_cell_angle_alpha  64.63523
_cell_angle_beta   90.00859
_cell_angle_gamma  90.00011
_cell_volume       397.81533
_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 0.57707 0.35748 0.10505 1.00000
  Ca2 Ca 0.57698 0.70304 0.08775 1.00000
  Ca3 Ca 0.57687 0.63773 0.76702 1.00000
  Ca4 Ca 0.57638 0.02686 0.45868 1.00000
  Ca5 Ca 0.57675 0.69734 0.42618 1.00000
  Ca6 Ca 0.07655 0.39881 0.40699 1.00000
  Ca7 Ca 0.57658 0.30115 0.74293 1.00000
  Ca8 Ca 0.07691 0.93572 0.78531 1.00000
  Ac1 Ac 0.07727 0.02107 0.11677 1.00000
  Ni1 Ni 0.57750 0.00755 0.94092 1.00000
  Ni2 Ni 0.07665 0.57920 0.98744 1.00000
  Ni3 Ni 0.07729 0.53837 0.61111 1.00000
  Ni4 Ni 0.07719 0.79569 0.56385 1.00000
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