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Pr4Sm(SiNi)10

Alexandria ALEX

Alex-ID: agm021103117 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Pr4Sm(SiNi)10
Alex-ID
agm021103117
Elements
4
Sites
25
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
398.08
ų
Cell a
24.4088
Å
Cell b
24.4088
Å
Cell c
24.4088
Å
α angle
170.48
°
β angle
170.48
°
γ angle
13.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Sm(SiNi)10
Pr
4.00 · 16.0%
Sm
1.00 · 4.0%
Si
10.00 · 40.0%
Ni
10.00 · 40.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.7983
eV/atom
Corrected total energy
-155.8868
eV
Raw total energy
-155.8868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.4570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10D10_0_spg139

Decomposition

Sm(SiNi)2 Pr(SiNi)2

Computed at

2024-12-25 09:15:05

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: agm021103117).

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 agm021103117
data_agm021103117
_cell_length_a     24.40880
_cell_length_b     24.40880
_cell_length_c     24.40880
_cell_angle_alpha  170.47649
_cell_angle_beta   170.47649
_cell_angle_gamma  13.48387
_cell_volume       398.08334
_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 0.59939 0.59939 0.00000 1.00000
  Pr2 Pr 0.19980 0.19980 0.00000 1.00000
  Pr3 Pr 0.80020 0.80020 0.00000 1.00000
  Pr4 Pr 0.40061 0.40061 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.52543 0.52543 0.00000 1.00000
  Si2 Si 0.12555 0.12555 0.00000 1.00000
  Si3 Si 0.72596 0.72596 0.00000 1.00000
  Si4 Si 0.32638 0.32638 0.00000 1.00000
  Si5 Si 0.92673 0.92673 0.00000 1.00000
  Si6 Si 0.07327 0.07327 0.00000 1.00000
  Si7 Si 0.67362 0.67362 0.00000 1.00000
  Si8 Si 0.27404 0.27404 0.00000 1.00000
  Si9 Si 0.87445 0.87445 0.00000 1.00000
  Si10 Si 0.47457 0.47457 0.00000 1.00000
  Ni1 Ni 0.54917 0.04917 0.50000 1.00000
  Ni2 Ni 0.14957 0.64957 0.50000 1.00000
  Ni3 Ni 0.75000 0.25000 0.50000 1.00000
  Ni4 Ni 0.35043 0.85043 0.50000 1.00000
  Ni5 Ni 0.95083 0.45083 0.50000 1.00000
  Ni6 Ni 0.04917 0.54917 0.50000 1.00000
  Ni7 Ni 0.64957 0.14957 0.50000 1.00000
  Ni8 Ni 0.25000 0.75000 0.50000 1.00000
  Ni9 Ni 0.85043 0.35043 0.50000 1.00000
  Ni10 Ni 0.45083 0.95083 0.50000 1.00000
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