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Pr2Sc2Ge2O

Alexandria ALEX

Alex-ID: agm024101152 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr2Sc2Ge2O
Alex-ID
agm024101152
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
149.98
ų
Cell a
4.3295
Å
Cell b
4.3295
Å
Cell c
8.5643
Å
α angle
75.40
°
β angle
104.60
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sc2Ge2O
Pr
2.00 · 28.6%
Sc
2.00 · 28.6%
Ge
2.00 · 28.6%
O
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5886
eV/atom
Corrected total energy
-47.5441
eV
Raw total energy
-46.8418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
6.1544
Total magnetisation
0.7985
μB

Additional Information

Prototype ID

AB2C2D2_1_spg139

Decomposition

Pr2Sc2Ge2O

Computed at

2025-01-06 19:55:02

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: agm024101152).

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 agm024101152
data_agm024101152
_cell_length_a     4.32953
_cell_length_b     4.32953
_cell_length_c     8.56426
_cell_angle_alpha  75.40051
_cell_angle_beta   104.59949
_cell_angle_gamma  89.97596
_cell_volume       149.98496
_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 0.82709 0.17291 0.65344 1.00000
  Pr2 Pr 0.17291 0.82709 0.34656 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Ge1 Ge 0.62490 0.37510 0.25096 1.00000
  Ge2 Ge 0.37510 0.62490 0.74904 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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