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Ac2Cd5Ag

Alexandria ALEX

Alex-ID: agm005990322 · Space group: Cmcm (#63)

Basic Information

Formula
Ac2Cd5Ag
Alex-ID
agm005990322
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
447.93
ų
Cell a
4.8652
Å
Cell b
9.4006
Å
Cell c
10.1393
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Cd5Ag
Ac
4.00 · 25.0%
Cd
10.00 · 62.5%
Ag
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.2687
eV/atom
Corrected total energy
-35.6713
eV
Raw total energy
-35.6713
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
9.9742
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_146_spg63

Decomposition

AcCd3 AcCd2Ag

Computed at

2023-08-21 15:53:20

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: agm005990322).

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 agm005990322
data_agm005990322
_cell_length_a     4.86520
_cell_length_b     9.40057
_cell_length_c     10.13932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.99719
_cell_volume       447.93303
_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 0.80467 0.60934 0.75000 1.00000
  Ac2 Ac 0.19533 0.39066 0.25000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Ac4 Ac 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.18945 0.37891 0.89348 1.00000
  Cd2 Cd 0.81055 0.62109 0.10652 1.00000
  Cd3 Cd 0.18945 0.37891 0.60652 1.00000
  Cd4 Cd 0.81055 0.62109 0.39348 1.00000
  Cd5 Cd 0.35319 0.70639 0.97454 1.00000
  Cd6 Cd 0.64681 0.29361 0.02546 1.00000
  Cd7 Cd 0.35319 0.70639 0.52546 1.00000
  Cd8 Cd 0.64681 0.29361 0.47454 1.00000
  Cd9 Cd 0.59922 0.19845 0.75000 1.00000
  Cd10 Cd 0.40078 0.80155 0.25000 1.00000
  Ag1 Ag 0.44634 0.89269 0.75000 1.00000
  Ag2 Ag 0.55366 0.10731 0.25000 1.00000
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