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La3Pr2NdSb6

Alexandria ALEX

Alex-ID: agm025672178 · Space group: C2/m (#12)

Basic Information

Formula
La3Pr2NdSb6
Alex-ID
agm025672178
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.52
ų
Cell a
10.2560
Å
Cell b
10.2560
Å
Cell c
9.1774
Å
α angle
77.07
°
β angle
102.93
°
γ angle
154.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2NdSb6
La
3.00 · 25.0%
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-1.2330
eV/atom
Corrected total energy
-68.6524
eV
Raw total energy
-68.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.9896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

La5PrSb6 Pr3NdSb4 PrNd3Sb4

Computed at

2024-12-09 14:53:55

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: agm025672178).

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 agm025672178
data_agm025672178
_cell_length_a     10.25601
_cell_length_b     10.25601
_cell_length_c     9.17739
_cell_angle_alpha  77.06617
_cell_angle_beta   102.93383
_cell_angle_gamma  154.15868
_cell_volume       409.52374
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.83402 0.16598 0.16772 1.00000
  La3 La 0.16598 0.83402 0.83228 1.00000
  Pr1 Pr 0.16730 0.83270 0.33452 1.00000
  Pr2 Pr 0.83270 0.16730 0.66548 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33407 0.66593 0.41856 1.00000
  Sb2 Sb 0.33305 0.66695 0.91470 1.00000
  Sb3 Sb 0.66593 0.33407 0.58144 1.00000
  Sb4 Sb 0.99888 0.00112 0.74637 1.00000
  Sb5 Sb 0.00112 0.99888 0.25363 1.00000
  Sb6 Sb 0.66695 0.33305 0.08530 1.00000
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