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Pr5Nd2Sb5

Alexandria ALEX

Alex-ID: agm003374576 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Nd2Sb5
Alex-ID
agm003374576
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.90
ų
Cell a
4.4901
Å
Cell b
7.7034
Å
Cell c
13.1536
Å
α angle
107.20
°
β angle
90.00
°
γ angle
106.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Nd2Sb5
Pr
5.00 · 41.7%
Nd
2.00 · 16.7%
Sb
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1259
eV/atom
Formation energy
-0.9180
eV/atom
Corrected total energy
-65.0922
eV
Raw total energy
-65.0921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
10.4962
Total magnetisation
-0.0090
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Pr4Sb3 Pr3Nd2Sb3 Pr3NdSb4

Computed at

2022-02-08 20:54:16.669573

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: agm003374576).

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 agm003374576
data_agm003374576
_cell_length_a     4.49008
_cell_length_b     7.70337
_cell_length_c     13.15364
_cell_angle_alpha  107.20249
_cell_angle_beta   90.00000
_cell_angle_gamma  106.94397
_cell_volume       413.89524
_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 0.50000 0.00000 0.50000 1.00000
  Pr2 Pr 0.65943 0.31886 0.04300 1.00000
  Pr3 Pr 0.72953 0.45906 0.34703 1.00000
  Pr4 Pr 0.27047 0.54094 0.65297 1.00000
  Pr5 Pr 0.34057 0.68114 0.95700 1.00000
  Nd1 Nd 0.03771 0.07541 0.78356 1.00000
  Nd2 Nd 0.96229 0.92459 0.21644 1.00000
  Sb1 Sb 0.12098 0.24197 0.43077 1.00000
  Sb2 Sb 0.69115 0.38231 0.79603 1.00000
  Sb3 Sb 0.30885 0.61769 0.20397 1.00000
  Sb4 Sb 0.87902 0.75803 0.56923 1.00000
  Sb5 Sb 0.00000 0.00000 0.00000 1.00000
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