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HEAS Data Platform · Materials Science Database

Pr2SmNi4

Alexandria ALEX

Alex-ID: agm014256604 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Pr2SmNi4
Alex-ID
agm014256604
Elements
3
Sites
7
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
144.98
ų
Cell a
9.4346
Å
Cell b
9.4346
Å
Cell c
9.4346
Å
α angle
155.74
°
β angle
155.13
°
γ angle
35.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2SmNi4
Pr
2.00 · 28.6%
Sm
1.00 · 14.3%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-0.3107
eV/atom
Corrected total energy
-39.6021
eV
Raw total energy
-39.6021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4822
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Pr3Ni4 SmNi Sm15Ni32

Computed at

2025-04-18 20:02:57

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: agm014256604).

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 agm014256604
data_agm014256604
_cell_length_a     9.43462
_cell_length_b     9.43462
_cell_length_c     9.43462
_cell_angle_alpha  155.73580
_cell_angle_beta   155.12866
_cell_angle_gamma  35.02370
_cell_volume       144.98368
_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 0.81920 0.31920 0.50000 1.00000
  Pr2 Pr 0.18080 0.68080 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.63663 0.13663 0.50000 1.00000
  Ni2 Ni 0.36337 0.86337 0.50000 1.00000
  Ni3 Ni 0.06455 0.06455 0.00000 1.00000
  Ni4 Ni 0.93545 0.93545 0.00000 1.00000
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