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Pr3SmGe4

Alexandria ALEX

Alex-ID: agm047455441 · Space group: Pmm2 (#25)

Basic Information

Formula
Pr3SmGe4
Alex-ID
agm047455441
Elements
3
Sites
8
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
204.76
ų
Cell a
4.0887
Å
Cell b
4.4953
Å
Cell c
11.1403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3SmGe4
Pr
3.00 · 37.5%
Sm
1.00 · 12.5%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.8380
eV/atom
Corrected total energy
-44.2489
eV
Raw total energy
-44.2489
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
6.8446
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_210_spg12

Decomposition

SmGe PrGe

Computed at

2024-12-18 13:54:07

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: agm047455441).

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 agm047455441
data_agm047455441
_cell_length_a     4.08872
_cell_length_b     4.49525
_cell_length_c     11.14028
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       204.75639
_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 0.00000 0.50000 0.36191 1.00000
  Pr2 Pr 0.50000 0.50000 0.63969 1.00000
  Pr3 Pr 0.50000 0.00000 0.13725 1.00000
  Sm1 Sm 0.00000 0.00000 0.86242 1.00000
  Ge1 Ge 0.00000 0.00000 0.58260 1.00000
  Ge2 Ge 0.00000 0.50000 0.07822 1.00000
  Ge3 Ge 0.50000 0.50000 0.91685 1.00000
  Ge4 Ge 0.50000 0.00000 0.42106 1.00000
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