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Ac2Pr(GePt4)3

Alexandria ALEX

Alex-ID: agm004492016 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Pr(GePt4)3
Alex-ID
agm004492016
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.72
ų
Cell a
8.0559
Å
Cell b
8.0559
Å
Cell c
8.0559
Å
α angle
63.55
°
β angle
63.55
°
γ angle
63.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr(GePt4)3
Ac
2.00 · 11.1%
Pr
1.00 · 5.6%
Ge
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4518
eV/atom
Formation energy
-0.3450
eV/atom
Corrected total energy
-106.1186
eV
Raw total energy
-106.1186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9001
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_101_spg166

Decomposition

Pr3Ge11Pt23 AcGePt3 PrGePt3 AcPt5

Computed at

2022-06-20 02:41:43.003541

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: agm004492016).

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 agm004492016
data_agm004492016
_cell_length_a     8.05594
_cell_length_b     8.05594
_cell_length_c     8.05594
_cell_angle_alpha  63.55296
_cell_angle_beta   63.55296
_cell_angle_gamma  63.55296
_cell_volume       398.72035
_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 0.60133 0.60133 0.60133 1.00000
  Ac2 Ac 0.39867 0.39867 0.39867 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.35289 0.35289 0.90376 1.00000
  Pt2 Pt 0.85421 0.85421 0.40664 1.00000
  Pt3 Pt 0.40664 0.85421 0.85421 1.00000
  Pt4 Pt 0.90376 0.35289 0.35289 1.00000
  Pt5 Pt 0.85421 0.40664 0.85421 1.00000
  Pt6 Pt 0.35289 0.90376 0.35289 1.00000
  Pt7 Pt 0.64711 0.64711 0.09624 1.00000
  Pt8 Pt 0.14579 0.14579 0.59336 1.00000
  Pt9 Pt 0.59336 0.14579 0.14579 1.00000
  Pt10 Pt 0.09624 0.64711 0.64711 1.00000
  Pt11 Pt 0.14579 0.59336 0.14579 1.00000
  Pt12 Pt 0.64711 0.09624 0.64711 1.00000
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