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Nd6Sb5As

Alexandria ALEX

Alex-ID: agm006126384 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Sb5As
Alex-ID
agm006126384
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.61
ų
Cell a
7.7652
Å
Cell b
7.7711
Å
Cell c
7.7677
Å
α angle
59.99
°
β angle
80.39
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Sb5As
Sb
5.00 · 41.7%
As
1.00 · 8.3%
Nd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.2289
eV/atom
Corrected total energy
-68.6425
eV
Raw total energy
-68.6425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
1.7780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

NdSb NdAs

Computed at

2023-08-18 12:02:55.976878

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: agm006126384).

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 agm006126384
data_agm006126384
_cell_length_a     7.76522
_cell_length_b     7.77111
_cell_length_c     7.76773
_cell_angle_alpha  59.98557
_cell_angle_beta   80.38914
_cell_angle_gamma  70.50250
_cell_volume       382.60601
_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
  Sb1 Sb 0.50000 0.17009 0.65982 1.00000
  Sb2 Sb 1.00000 0.33398 0.33205 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66602 0.66795 1.00000
  Sb5 Sb 0.50000 0.82991 0.34018 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.75649 0.08097 0.32353 1.00000
  Nd2 Nd 0.24351 0.59550 0.32353 1.00000
  Nd3 Nd 0.24637 0.24114 0.00000 1.00000
  Nd4 Nd 0.75363 0.75886 1.00000 1.00000
  Nd5 Nd 0.75649 0.40450 0.67647 1.00000
  Nd6 Nd 0.24351 0.91903 0.67647 1.00000
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