Navigation

HEAS Data Platform · Materials Science Database

Ac2ZnCdPt

Alexandria ALEX

Alex-ID: agm005000993 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Ac2ZnCdPt
Alex-ID
agm005000993
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
297.70
ų
Cell a
4.7112
Å
Cell b
7.0551
Å
Cell c
9.0338
Å
α angle
97.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2ZnCdPt
Ac
4.00 · 40.0%
Zn
2.00 · 20.0%
Cd
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0893
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-38.6669
eV
Raw total energy
-38.6669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0507
eV
DOS at Fermi level
7.1808
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1541_spg11

Decomposition

Ac6Pt5 AcZn2 AcCd2 AcZn4

Computed at

2022-07-05 06:50:35.974895

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: agm005000993).

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 agm005000993
data_agm005000993
_cell_length_a     4.71120
_cell_length_b     7.05508
_cell_length_c     9.03375
_cell_angle_alpha  97.49269
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.69924
_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 0.75000 0.83341 0.64623 1.00000
  Ac2 Ac 0.75000 0.76646 0.07280 1.00000
  Ac3 Ac 0.25000 0.16659 0.35377 1.00000
  Ac4 Ac 0.25000 0.23354 0.92720 1.00000
  Zn1 Zn 0.25000 0.50397 0.63576 1.00000
  Zn2 Zn 0.75000 0.49603 0.36424 1.00000
  Cd1 Cd 0.25000 0.68095 0.35093 1.00000
  Cd2 Cd 0.75000 0.31905 0.64907 1.00000
  Pt1 Pt 0.25000 0.78132 0.85577 1.00000
  Pt2 Pt 0.75000 0.21868 0.14423 1.00000
Get direct link