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Nd8SbAs5

Alexandria ALEX

Alex-ID: agm006106145 · Space group: I-4 (#82)

Basic Information

Formula
Nd8SbAs5
Alex-ID
agm006106145
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
380.29
ų
Cell a
7.9054
Å
Cell b
7.9054
Å
Cell c
7.9054
Å
α angle
109.19
°
β angle
110.03
°
γ angle
109.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8SbAs5
Nd
8.00 · 57.1%
Sb
1.00 · 7.1%
As
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-1.2225
eV/atom
Corrected total energy
-82.6643
eV
Raw total energy
-82.6643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Nd7SbAs5 Nd

Computed at

2023-08-11 01:22:12.802624

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: agm006106145).

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 agm006106145
data_agm006106145
_cell_length_a     7.90536
_cell_length_b     7.90536
_cell_length_c     7.90536
_cell_angle_alpha  109.19279
_cell_angle_beta   110.02953
_cell_angle_gamma  109.19279
_cell_volume       380.28686
_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 0.12186 0.76184 0.01558 1.00000
  Nd2 Nd 0.98442 0.10629 0.74626 1.00000
  Nd3 Nd 0.75228 0.24699 0.37246 1.00000
  Nd4 Nd 0.62754 0.37982 0.87453 1.00000
  Nd5 Nd 0.49471 0.62018 0.24772 1.00000
  Nd6 Nd 0.63997 0.89371 0.87814 1.00000
  Nd7 Nd 0.25374 0.23816 0.36003 1.00000
  Nd8 Nd 0.12547 0.75301 0.50529 1.00000
  Sb1 Sb 0.25000 0.50000 0.75000 1.00000
  As1 As 0.00530 0.38163 0.12807 1.00000
  As2 As 0.87193 0.87722 0.25356 1.00000
  As3 As 0.74644 0.61837 0.62367 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  As5 As 0.37633 0.12278 0.99470 1.00000
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