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NdSm2PaSb5

Alexandria ALEX

Alex-ID: agm005174763 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
NdSm2PaSb5
Alex-ID
agm005174763
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
351.94
ų
Cell a
5.4563
Å
Cell b
5.4563
Å
Cell c
11.8215
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2PaSb5
Nd
1.00 · 11.1%
Sm
2.00 · 22.2%
Pa
1.00 · 11.1%
Sb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.7950
eV/atom
Formation energy
-0.1689
eV/atom
Corrected total energy
-45.8502
eV
Raw total energy
-45.8502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4221
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2D5_27_spg123

Decomposition

NdSm3Sb4 Nd3SmSb4 PaSb2

Computed at

2023-01-19 13:54:18.474153

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: agm005174763).

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 agm005174763
data_agm005174763
_cell_length_a     5.45631
_cell_length_b     5.45631
_cell_length_c     11.82146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.94097
_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
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.26908 1.00000
  Sm2 Sm 0.50000 0.50000 0.73092 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.00000 0.50000 0.50000 1.00000
  Sb2 Sb 0.50000 0.00000 0.50000 1.00000
  Sb3 Sb 0.00000 0.00000 0.75019 1.00000
  Sb4 Sb 0.00000 0.00000 0.24981 1.00000
  Sb5 Sb 0.50000 0.50000 0.00000 1.00000
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