Pr3(Ge3Pt2)2

Alexandria ALEX

Alex-ID: agm008294945 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula

Pr3(Ge3Pt2)2

Alex-ID

agm008294945

Elements

Sites

Space group

P2_1/m (#11)

Crystal system

monoclinic

Volume

527.80

Å³

Cell a

4.4749

Cell b

8.9281

Cell c

13.3975

α angle

80.42

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr3(Ge3Pt2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-0.9164

eV/atom

Corrected total energy

-156.6418

Raw total energy

-156.6418

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

8.3479

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A3B4C6_14_spg11

Decomposition

Pr3(Ge3Pt2)2

Computed at

2024-08-25 00:06:34.734771

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: agm008294945).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008294945
data_agm008294945
_cell_length_a     4.47490
_cell_length_b     8.92807
_cell_length_c     13.39751
_cell_angle_alpha  80.42320
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       527.80023
_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
  Pr1 Pr 0.75000 0.23506 0.55898 1.00000
  Pr2 Pr 0.75000 0.41390 0.81443 1.00000
  Pr3 Pr 0.25000 0.76494 0.44102 1.00000
  Pr4 Pr 0.25000 0.58610 0.18557 1.00000
  Pr5 Pr 0.25000 0.06977 0.18464 1.00000
  Pr6 Pr 0.75000 0.93023 0.81536 1.00000
  Ge1 Ge 0.25000 0.41619 0.42920 1.00000
  Ge2 Ge 0.25000 0.87329 0.99634 1.00000
  Ge3 Ge 0.25000 0.11940 0.42892 1.00000
  Ge4 Ge 0.75000 0.30340 0.28316 1.00000
  Ge5 Ge 0.25000 0.69660 0.71684 1.00000
  Ge6 Ge 0.25000 0.19457 0.72414 1.00000
  Ge7 Ge 0.75000 0.12671 0.00366 1.00000
  Ge8 Ge 0.75000 0.80543 0.27586 1.00000
  Ge9 Ge 0.75000 0.62338 0.99612 1.00000
  Ge10 Ge 0.75000 0.88060 0.57108 1.00000
  Ge11 Ge 0.25000 0.37662 0.00388 1.00000
  Ge12 Ge 0.75000 0.58381 0.57080 1.00000
  Pt1 Pt 0.25000 0.64581 0.90343 1.00000
  Pt2 Pt 0.75000 0.03102 0.37439 1.00000
  Pt3 Pt 0.25000 0.14990 0.91274 1.00000
  Pt4 Pt 0.25000 0.96898 0.62561 1.00000
  Pt5 Pt 0.75000 0.35419 0.09657 1.00000
  Pt6 Pt 0.75000 0.85010 0.08726 1.00000
  Pt7 Pt 0.25000 0.46914 0.62540 1.00000
  Pt8 Pt 0.75000 0.53086 0.37460 1.00000

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