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PrNd2Sb3

Alexandria ALEX

Alex-ID: agm017149117 · Space group: C2/m (#12)

Basic Information

Formula
PrNd2Sb3
Alex-ID
agm017149117
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.96
ų
Cell a
7.8555
Å
Cell b
7.8555
Å
Cell c
7.8565
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrNd2Sb3
Pr
2.00 · 16.7%
Nd
4.00 · 33.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.1878
eV/atom
Corrected total energy
-67.6447
eV
Raw total energy
-67.6447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1891
eV
DOS at Fermi level
2.0880
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

Pr3NdSb4 PrNd3Sb4

Computed at

2024-12-09 14:37:49

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: agm017149117).

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 agm017149117
data_agm017149117
_cell_length_a     7.85549
_cell_length_b     7.85549
_cell_length_c     7.85655
_cell_angle_alpha  80.41442
_cell_angle_beta   99.58558
_cell_angle_gamma  60.01376
_cell_volume       395.96037
_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 0.66656 0.66656 0.50000 1.00000
  Pr2 Pr 0.33344 0.33344 0.50000 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.83299 0.83299 0.00000 1.00000
  Nd4 Nd 0.16701 0.16701 0.00000 1.00000
  Sb1 Sb 0.75156 0.24844 0.75159 1.00000
  Sb2 Sb 0.24844 0.75156 0.24841 1.00000
  Sb3 Sb 0.08376 0.58395 0.75125 1.00000
  Sb4 Sb 0.41605 0.91624 0.75125 1.00000
  Sb5 Sb 0.58395 0.08376 0.24875 1.00000
  Sb6 Sb 0.91624 0.41605 0.24875 1.00000
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