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Ac2Ge(PdPt2)2

Alexandria ALEX

Alex-ID: agm024644044 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Ge(PdPt2)2
Alex-ID
agm024644044
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.40
ų
Cell a
6.4019
Å
Cell b
6.4019
Å
Cell c
6.4019
Å
α angle
120.05
°
β angle
120.05
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Ge(PdPt2)2
Ac
2.00 · 22.2%
Ge
1.00 · 11.1%
Pd
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0378
eV/atom
Formation energy
-0.8341
eV/atom
Corrected total energy
-55.0785
eV
Raw total energy
-55.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

AcGePt3 Ac3Pd2Pt7 Ac2GePd6

Computed at

2024-10-12 18:31:28.410269

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: agm024644044).

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 agm024644044
data_agm024644044
_cell_length_a     6.40194
_cell_length_b     6.40194
_cell_length_c     6.40194
_cell_angle_alpha  120.04648
_cell_angle_beta   120.04648
_cell_angle_gamma  89.91951
_cell_volume       185.40185
_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 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.72072 0.72072 0.00000 1.00000
  Pd2 Pd 0.27928 0.27928 0.00000 1.00000
  Pt1 Pt 0.72581 0.72581 0.45162 1.00000
  Pt2 Pt 0.27419 0.72581 0.00000 1.00000
  Pt3 Pt 0.27419 0.27419 0.54838 1.00000
  Pt4 Pt 0.72581 0.27419 0.00000 1.00000
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