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Pr7In6Ge3Pd5

Alexandria ALEX

Alex-ID: agm017299031 · Space group: P-6 (#174)

Alexandria Database API

Basic Information

Formula
Pr7In6Ge3Pd5
Alex-ID
agm017299031
Elements
4
Sites
21
Space group
P-6 (#174)
Crystal system
hexagonal
Volume
509.43
ų
Cell a
11.7917
Å
Cell b
4.2308
Å
Cell c
11.7913
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr7In6Ge3Pd5
Pr
7.00 · 33.3%
In
6.00 · 28.6%
Ge
3.00 · 14.3%
Pd
5.00 · 23.8%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.7646
eV/atom
Corrected total energy
-105.9781
eV
Raw total energy
-105.9781
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4533
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B5C6D7_1_spg174

Decomposition

Pr3In5 PrIn3 PrInPd Pr5In3Ge4Pd3

Computed at

2025-01-13 09:07:08

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: agm017299031).

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 agm017299031
data_agm017299031
_cell_length_a     11.79166
_cell_length_b     4.23083
_cell_length_c     11.79127
_cell_angle_alpha  90.00000
_cell_angle_beta   120.00112
_cell_angle_gamma  90.00000
_cell_volume       509.43318
_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 0.66666 0.00000 0.33333 1.00000
  Pr2 Pr 0.96384 0.00000 0.25108 1.00000
  Pr3 Pr 0.74892 0.00000 0.71277 1.00000
  Pr4 Pr 0.28725 0.00000 0.03616 1.00000
  Pr5 Pr 0.36357 0.00000 0.41105 1.00000
  Pr6 Pr 0.58896 0.00000 0.95251 1.00000
  Pr7 Pr 0.04747 0.00000 0.63643 1.00000
  In1 In 0.82836 0.50000 0.97989 1.00000
  In2 In 0.02012 0.50000 0.84845 1.00000
  In3 In 0.15156 0.50000 0.17168 1.00000
  In4 In 0.50804 0.50000 0.69222 1.00000
  In5 In 0.30777 0.50000 0.81583 1.00000
  In6 In 0.18415 0.50000 0.49193 1.00000
  Ge1 Ge 0.90764 0.50000 0.41387 1.00000
  Ge2 Ge 0.58610 0.50000 0.49376 1.00000
  Ge3 Ge 0.50624 0.50000 0.09235 1.00000
  Pd1 Pd 0.00002 0.00000 0.00001 1.00000
  Pd2 Pd 0.33332 0.00000 0.66666 1.00000
  Pd3 Pd 0.41851 0.50000 0.25080 1.00000
  Pd4 Pd 0.74922 0.50000 0.16771 1.00000
  Pd5 Pd 0.83229 0.50000 0.58151 1.00000
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