Navigation

HEAS Data Platform · Materials Science Database

Pr4GaGeTe2

Alexandria ALEX

Alex-ID: agm004810643 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Pr4GaGeTe2
Alex-ID
agm004810643
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
249.31
ų
Cell a
4.3830
Å
Cell b
7.5591
Å
Cell c
7.9398
Å
α angle
108.60
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4GaGeTe2
Pr
4.00 · 50.0%
Ga
1.00 · 12.5%
Ge
1.00 · 12.5%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0740
eV/atom
Formation energy
-1.0777
eV/atom
Corrected total energy
-41.6876
eV
Raw total energy
-41.6876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1563
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

PrGa Pr3GeTe2

Computed at

2022-07-14 08:52:46.364541

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: agm004810643).

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 agm004810643
data_agm004810643
_cell_length_a     4.38300
_cell_length_b     7.55914
_cell_length_c     7.93980
_cell_angle_alpha  108.60322
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       249.31422
_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 0.50000 0.23937 0.22944 1.00000
  Pr2 Pr 0.50000 0.76063 0.77056 1.00000
  Pr3 Pr 0.00000 0.25153 0.76392 1.00000
  Pr4 Pr 0.00000 0.74847 0.23608 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
Get direct link