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Ac6Cd2Ag

Alexandria ALEX

Alex-ID: agm003488331 · Space group: P2_1/c (#14)

Basic Information

Formula
Ac6Cd2Ag
Alex-ID
agm003488331
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
693.97
ų
Cell a
7.0500
Å
Cell b
9.0771
Å
Cell c
10.8631
Å
α angle
90.00
°
β angle
86.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6Cd2Ag
Ac
12.00 · 66.7%
Cd
4.00 · 22.2%
Ag
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1118
eV/atom
Formation energy
-0.0772
eV/atom
Corrected total energy
-60.0877
eV
Raw total energy
-60.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.4570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

AcCd Ac4CdAg3 Ac

Computed at

2022-02-23 09:29:27.339285

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: agm003488331).

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 agm003488331
data_agm003488331
_cell_length_a     7.05000
_cell_length_b     9.07714
_cell_length_c     10.86314
_cell_angle_alpha  90.00000
_cell_angle_beta   86.62407
_cell_angle_gamma  90.00000
_cell_volume       693.96693
_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 0.85275 0.94884 0.23288 1.00000
  Ac2 Ac 0.85807 0.65953 0.55361 1.00000
  Ac3 Ac 0.87667 0.70424 0.93646 1.00000
  Ac4 Ac 0.62333 0.20424 0.56354 1.00000
  Ac5 Ac 0.64193 0.15953 0.94639 1.00000
  Ac6 Ac 0.64725 0.44884 0.26712 1.00000
  Ac7 Ac 0.14725 0.05116 0.76712 1.00000
  Ac8 Ac 0.14193 0.34047 0.44639 1.00000
  Ac9 Ac 0.12333 0.29576 0.06354 1.00000
  Ac10 Ac 0.37667 0.79576 0.43646 1.00000
  Ac11 Ac 0.35807 0.84047 0.05361 1.00000
  Ac12 Ac 0.35275 0.55116 0.73288 1.00000
  Cd1 Cd 0.91474 0.38592 0.76456 1.00000
  Cd2 Cd 0.58526 0.88592 0.73544 1.00000
  Cd3 Cd 0.41474 0.11408 0.26456 1.00000
  Cd4 Cd 0.08526 0.61408 0.23544 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
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