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PrSm3Ge4

Alexandria ALEX

Alex-ID: agm047160482 · Space group: Pmm2 (#25)

Basic Information

Formula
PrSm3Ge4
Alex-ID
agm047160482
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
198.39
ų
Cell a
4.4380
Å
Cell b
4.0552
Å
Cell c
11.0236
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm3Ge4
Pr
1.00 · 12.5%
Sm
3.00 · 37.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.8530
eV/atom
Corrected total energy
-44.2478
eV
Raw total energy
-44.2478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0471
eV
DOS at Fermi level
6.1890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

SmGe PrGe

Computed at

2024-11-07 11:05:16.744231

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: agm047160482).

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 agm047160482
data_agm047160482
_cell_length_a     4.43802
_cell_length_b     4.05519
_cell_length_c     11.02360
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.39198
_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 0.50000 0.13865 1.00000
  Sm1 Sm 0.00000 0.50000 0.63820 1.00000
  Sm2 Sm 0.00000 0.00000 0.36374 1.00000
  Sm3 Sm 0.50000 0.00000 0.86101 1.00000
  Ge1 Ge 0.50000 0.50000 0.41964 1.00000
  Ge2 Ge 0.00000 0.50000 0.91543 1.00000
  Ge3 Ge 0.00000 0.00000 0.07946 1.00000
  Ge4 Ge 0.50000 0.00000 0.58386 1.00000
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