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PrNi2Sb2(SeO2)2

Alexandria ALEX

Alex-ID: agm010697076 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
PrNi2Sb2(SeO2)2
Alex-ID
agm010697076
Elements
5
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
194.97
ų
Cell a
3.9424
Å
Cell b
3.9424
Å
Cell c
12.7115
Å
α angle
96.57
°
β angle
96.57
°
γ angle
89.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNi2Sb2(SeO2)2
Pr
1.00 · 9.1%
Ni
2.00 · 18.2%
Sb
2.00 · 18.2%
Se
2.00 · 18.2%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3841
eV/atom
Formation energy
-1.3036
eV/atom
Corrected total energy
-65.7499
eV
Raw total energy
-58.6127
eV

Electronic Structure

Indirect band gap
0.0858
eV
Direct band gap
0.0858
eV
DOS at Fermi level
0.1788
Total magnetisation
3.0066
μB

Additional Information

Prototype ID

AB2C2D2E4_3_spg12

Decomposition

Pr3Sb5O12 Ni5SbSe2 NiSb Ni3Se4

Computed at

2024-07-12 15:42:18.111973

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: agm010697076).

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 agm010697076
data_agm010697076
_cell_length_a     3.94237
_cell_length_b     3.94237
_cell_length_c     12.71154
_cell_angle_alpha  96.56685
_cell_angle_beta   96.56685
_cell_angle_gamma  89.73802
_cell_volume       194.97475
_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 0.50000 1.00000
  Ni1 Ni 0.27308 0.72692 0.00000 1.00000
  Ni2 Ni 0.72692 0.27308 0.00000 1.00000
  Sb1 Sb 0.45019 0.45019 0.29936 1.00000
  Sb2 Sb 0.54981 0.54981 0.70064 1.00000
  Se1 Se 0.80614 0.80614 0.12514 1.00000
  Se2 Se 0.19386 0.19386 0.87486 1.00000
  O1 O 0.54841 0.05914 0.61964 1.00000
  O2 O 0.94086 0.45159 0.38036 1.00000
  O3 O 0.05914 0.54841 0.61964 1.00000
  O4 O 0.45159 0.94086 0.38036 1.00000
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