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Ac(Cd3Pt2)2

Alexandria ALEX

Alex-ID: agm003662720 · Space group: P-6m2 (#187)

Basic Information

Formula
Ac(Cd3Pt2)2
Alex-ID
agm003662720
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
235.98
ų
Cell a
4.3886
Å
Cell b
7.8798
Å
Cell c
7.8798
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Cd3Pt2)2
Ac
1.00 · 9.1%
Cd
6.00 · 54.5%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0659
eV/atom
Formation energy
-0.4157
eV/atom
Corrected total energy
-38.5749
eV
Raw total energy
-38.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3269
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Cd2Pt Ac(CdPt)2

Computed at

2022-04-08 10:34:03.778054

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: agm003662720).

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 agm003662720
data_agm003662720
_cell_length_a     4.38860
_cell_length_b     7.87975
_cell_length_c     7.87975
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       235.98384
_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 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.53514 0.07027 1.00000
  Cd2 Cd 0.50000 0.59663 0.79832 1.00000
  Cd3 Cd 0.00000 0.53514 0.46486 1.00000
  Cd4 Cd 0.00000 0.92973 0.46486 1.00000
  Cd5 Cd 0.50000 0.20169 0.79832 1.00000
  Cd6 Cd 0.50000 0.20169 0.40337 1.00000
  Pt1 Pt 0.50000 0.79802 0.59604 1.00000
  Pt2 Pt 0.50000 0.40396 0.20198 1.00000
  Pt3 Pt 0.50000 0.79802 0.20198 1.00000
  Pt4 Pt 0.00000 0.33333 0.66667 1.00000
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