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PrScGe

Alexandria ALEX

Alex-ID: agm013366239 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
PrScGe
Alex-ID
agm013366239
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
152.65
ų
Cell a
6.1588
Å
Cell b
6.1588
Å
Cell c
6.3048
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrScGe
Pr
2.00 · 33.3%
Sc
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
-0.6894
eV/atom
Corrected total energy
-35.6018
eV
Raw total energy
-35.6018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0347
eV
DOS at Fermi level
3.8132
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_616_spg12

Decomposition

PrScGe

Computed at

2025-04-15 02:49:01

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: agm013366239).

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 agm013366239
data_agm013366239
_cell_length_a     6.15885
_cell_length_b     6.15885
_cell_length_c     6.30484
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.33408
_cell_volume       152.65279
_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 0.20310 0.79690 0.75000 1.00000
  Pr2 Pr 0.79690 0.20310 0.25000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.09839 0.90161 0.25000 1.00000
  Ge2 Ge 0.90161 0.09839 0.75000 1.00000
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