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Ac7Cd2Ni3

Alexandria ALEX

Alex-ID: agm101960520 · Space group: P1 (#1)

Basic Information

Formula
Ac7Cd2Ni3
Alex-ID
agm101960520
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
387.32
ų
Cell a
7.9453
Å
Cell b
6.7536
Å
Cell c
11.6275
Å
α angle
57.86
°
β angle
52.27
°
γ angle
54.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac7Cd2Ni3
Ac
7.00 · 58.3%
Cd
2.00 · 16.7%
Ni
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0843
eV/atom
Formation energy
-0.1575
eV/atom
Corrected total energy
-49.8484
eV
Raw total energy
-49.8484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8743
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_961_spg1

Decomposition

Ac12CdNi6 AcCd AcNi

Computed at

2025-05-19 01:09:00

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: agm101960520).

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 agm101960520
data_agm101960520
_cell_length_a     7.94529
_cell_length_b     6.75358
_cell_length_c     11.62749
_cell_angle_alpha  57.85961
_cell_angle_beta   52.27256
_cell_angle_gamma  54.77225
_cell_volume       387.32026
_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
  Ac1 Ac 0.05567 0.93540 0.50166 1.00000
  Ac2 Ac 0.36249 0.23542 0.68909 1.00000
  Ac3 Ac 0.08906 0.75108 0.90201 1.00000
  Ac4 Ac 0.76649 0.44268 0.69610 1.00000
  Ac5 Ac 0.71801 0.64359 0.33227 1.00000
  Ac6 Ac 0.38847 0.39740 0.29309 1.00000
  Ac7 Ac 0.04647 0.08648 0.12858 1.00000
  Cd1 Cd 0.48811 0.12014 0.07577 1.00000
  Cd2 Cd 0.64520 0.76134 0.91158 1.00000
  Ni1 Ni 0.84754 0.26236 0.95073 1.00000
  Ni2 Ni 0.36796 0.89623 0.57892 1.00000
  Ni3 Ni 0.72454 0.96788 0.44020 1.00000
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