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Ac3CdPt2

Alexandria ALEX

Alex-ID: agm005802525 · Space group: Cmcm (#63)

Basic Information

Formula
Ac3CdPt2
Alex-ID
agm005802525
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
389.23
ų
Cell a
5.6020
Å
Cell b
7.2405
Å
Cell c
10.4062
Å
α angle
90.00
°
β angle
90.00
°
γ angle
112.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3CdPt2
Ac
6.00 · 50.0%
Cd
2.00 · 16.7%
Pt
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
-0.6587
eV/atom
Corrected total energy
-58.7541
eV
Raw total energy
-58.7541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
10.0378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_924_spg65

Decomposition

Ac4Pt3 Ac6Pt5 AcCd2

Computed at

2023-08-16 21:36:51.863155

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: agm005802525).

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 agm005802525
data_agm005802525
_cell_length_a     5.60203
_cell_length_b     7.24046
_cell_length_c     10.40623
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  112.75903
_cell_volume       389.22589
_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 0.63013 0.26027 0.04820 1.00000
  Ac2 Ac 0.09617 0.19235 0.75000 1.00000
  Ac3 Ac 0.63013 0.26027 0.45180 1.00000
  Ac4 Ac 0.90383 0.80765 0.25000 1.00000
  Ac5 Ac 0.36987 0.73973 0.95180 1.00000
  Ac6 Ac 0.36987 0.73973 0.54820 1.00000
  Cd1 Cd 0.22360 0.44719 0.25000 1.00000
  Cd2 Cd 0.77640 0.55281 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.46169 0.92339 0.25000 1.00000
  Pt4 Pt 0.53831 0.07661 0.75000 1.00000
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