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Pr4InNi2

Alexandria ALEX

Alex-ID: agm096098352 · Space group: Amm2 (#38)

Basic Information

Formula
Pr4InNi2
Alex-ID
agm096098352
Elements
3
Sites
7
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
185.17
ų
Cell a
5.1977
Å
Cell b
3.7827
Å
Cell c
9.6108
Å
α angle
101.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4InNi2
Pr
4.00 · 57.1%
In
1.00 · 14.3%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1257
eV/atom
Formation energy
-0.1903
eV/atom
Corrected total energy
-34.8053
eV
Raw total energy
-34.8053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1843_spg2

Decomposition

Pr11In9Ni4 Pr12InNi6 Pr2InNi2

Computed at

2025-04-11 10:46:46

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: agm096098352).

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 agm096098352
data_agm096098352
_cell_length_a     5.19771
_cell_length_b     3.78266
_cell_length_c     9.61076
_cell_angle_alpha  101.49612
_cell_angle_beta   89.99865
_cell_angle_gamma  90.00120
_cell_volume       185.16783
_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 0.35690 0.52248 0.82933 1.00000
  Pr2 Pr 0.35689 0.82399 0.41866 1.00000
  Pr3 Pr 0.85696 0.93075 0.64223 1.00000
  Pr4 Pr 0.85672 0.68381 0.15959 1.00000
  In1 In 0.35658 0.16122 0.11029 1.00000
  Ni1 Ni 0.85767 0.06684 0.93298 1.00000
  Ni2 Ni 0.85829 0.31092 0.40692 1.00000
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