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AcCdSi

Alexandria ALEX

Alex-ID: agm005606148 · Space group: Imma (#74)

Basic Information

Formula
AcCdSi
Alex-ID
agm005606148
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
160.45
ų
Cell a
4.0439
Å
Cell b
4.9272
Å
Cell c
8.6601
Å
α angle
106.53
°
β angle
103.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCdSi
Ac
2.00 · 33.3%
Cd
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4878
eV/atom
Corrected total energy
-23.8370
eV
Raw total energy
-23.8370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
2.9925
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_13_spg8

Decomposition

AcCdSi

Computed at

2023-06-18 10:53:24.949590

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: agm005606148).

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 agm005606148
data_agm005606148
_cell_length_a     4.04393
_cell_length_b     4.92724
_cell_length_c     8.66013
_cell_angle_alpha  106.52768
_cell_angle_beta   103.49740
_cell_angle_gamma  90.00000
_cell_volume       160.44956
_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 0.64373 0.89398 0.78795 1.00000
  Ac2 Ac 0.35627 0.10602 0.21205 1.00000
  Cd1 Cd 0.04030 0.29066 0.58133 1.00000
  Cd2 Cd 0.95970 0.70934 0.41867 1.00000
  Si1 Si 0.20855 0.45849 0.91697 1.00000
  Si2 Si 0.79145 0.54151 0.08303 1.00000
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