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Pr4Ge2AsCl

Alexandria ALEX

Alex-ID: agm004850293 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Ge2AsCl
Alex-ID
agm004850293
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
222.73
ų
Cell a
6.0617
Å
Cell b
6.0617
Å
Cell c
7.4242
Å
α angle
114.10
°
β angle
114.10
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Ge2AsCl
Pr
4.00 · 50.0%
Ge
2.00 · 25.0%
As
1.00 · 12.5%
Cl
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0109
eV/atom
Formation energy
-1.3057
eV/atom
Corrected total energy
-44.7195
eV
Raw total energy
-44.7195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
2.3223
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_35_spg8

Decomposition

Pr3Ge2Cl Pr6As5Cl PrGe

Computed at

2023-01-21 22:18:43.319164

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: agm004850293).

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 agm004850293
data_agm004850293
_cell_length_a     6.06168
_cell_length_b     6.06168
_cell_length_c     7.42419
_cell_angle_alpha  114.09816
_cell_angle_beta   114.09866
_cell_angle_gamma  89.99014
_cell_volume       222.72956
_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 0.93722 0.43726 0.00000 1.00000
  Pr2 Pr 0.43726 0.93722 0.00000 1.00000
  Pr3 Pr 0.18165 0.18165 0.48904 1.00000
  Pr4 Pr 0.69261 0.69261 0.51096 1.00000
  Ge1 Ge 0.18709 0.68709 0.50000 1.00000
  Ge2 Ge 0.68709 0.18709 0.50000 1.00000
  As1 As 0.93718 0.93718 1.00000 1.00000
  Cl1 Cl 0.43723 0.43723 1.00000 1.00000
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