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PrSm2(NiGe)2

Alexandria ALEX

Alex-ID: agm004546207 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
PrSm2(NiGe)2
Alex-ID
agm004546207
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
156.68
ų
Cell a
4.2854
Å
Cell b
4.2854
Å
Cell c
10.1571
Å
α angle
77.82
°
β angle
77.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSm2(NiGe)2
Pr
1.00 · 14.3%
Sm
2.00 · 28.6%
Ni
2.00 · 28.6%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0849
eV/atom
Formation energy
-0.5944
eV/atom
Corrected total energy
-39.1944
eV
Raw total energy
-39.1944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6227
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

Pr11(Ni2Ge3)2 PrNiGe Sm3NiGe2 Sm15Ni32

Computed at

2022-06-22 21:34:59.394906

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: agm004546207).

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 agm004546207
data_agm004546207
_cell_length_a     4.28543
_cell_length_b     4.28543
_cell_length_c     10.15708
_cell_angle_alpha  77.82152
_cell_angle_beta   77.82152
_cell_angle_gamma  60.00000
_cell_volume       156.67664
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.12285 0.12285 0.63144 1.00000
  Sm2 Sm 0.87715 0.87715 0.36856 1.00000
  Ni1 Ni 0.60012 0.60012 0.19965 1.00000
  Ni2 Ni 0.39988 0.39988 0.80035 1.00000
  Ge1 Ge 0.73623 0.73623 0.79131 1.00000
  Ge2 Ge 0.26377 0.26377 0.20869 1.00000
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