Navigation

HEAS Data Platform · Materials Science Database

Pr2NdSb3

Alexandria ALEX

Alex-ID: agm033693774 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr2NdSb3
Alex-ID
agm033693774
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
199.30
ų
Cell a
10.1667
Å
Cell b
10.1667
Å
Cell c
10.1667
Å
α angle
154.16
°
β angle
154.16
°
γ angle
36.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2NdSb3
Pr
2.00 · 33.3%
Nd
1.00 · 16.7%
Sb
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.1901
eV/atom
Corrected total energy
-33.8479
eV
Raw total energy
-33.8479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
1.1218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4640_spg44

Decomposition

Pr3NdSb4 PrNd3Sb4

Computed at

2025-02-22 04:19:18

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: agm033693774).

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 agm033693774
data_agm033693774
_cell_length_a     10.16674
_cell_length_b     10.16674
_cell_length_c     10.16674
_cell_angle_alpha  154.16385
_cell_angle_beta   154.16385
_cell_angle_gamma  36.86149
_cell_volume       199.30365
_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 0.66664 0.66664 0.00000 1.00000
  Pr2 Pr 0.33336 0.33336 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Sb2 Sb 0.83385 0.83385 0.00000 1.00000
  Sb3 Sb 0.16615 0.16615 0.00000 1.00000
Get direct link