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AcNdSbS

Alexandria ALEX

Alex-ID: agm005199704 · Space group: P4/nmm (#129)

Basic Information

Formula
AcNdSbS
Alex-ID
agm005199704
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
269.90
ų
Cell a
5.0988
Å
Cell b
5.0988
Å
Cell c
10.3816
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcNdSbS
Ac
2.00 · 25.0%
Nd
2.00 · 25.0%
Sb
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2983
eV/atom
Formation energy
-1.4862
eV/atom
Corrected total energy
-46.1507
eV
Raw total energy
-44.8238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
4.6529
Total magnetisation
0.1514
μB

Additional Information

Prototype ID

ABCD_1467_spg129

Decomposition

NdS AcSb

Computed at

2022-07-10 18:52:44.713760

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: agm005199704).

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 agm005199704
data_agm005199704
_cell_length_a     5.09885
_cell_length_b     5.09885
_cell_length_c     10.38162
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.90395
_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
  Ac1 Ac 0.00000 0.50000 0.86017 1.00000
  Ac2 Ac 0.50000 0.00000 0.13983 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.68322 1.00000
  Sb2 Sb 0.00000 0.50000 0.31678 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
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