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Nd4SmAs5

Alexandria ALEX

Alex-ID: agm006103188 · Space group: Immm (#71)

Basic Information

Formula
Nd4SmAs5
Alex-ID
agm006103188
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
273.57
ų
Cell a
4.2649
Å
Cell b
6.0226
Å
Cell c
11.2717
Å
α angle
105.50
°
β angle
100.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmAs5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
As
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-1.5130
eV/atom
Corrected total energy
-62.1910
eV
Raw total energy
-62.1910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0136
eV
DOS at Fermi level
1.6316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Nd3SmAs4 NdAs

Computed at

2023-10-10 16:51:28

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: agm006103188).

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 agm006103188
data_agm006103188
_cell_length_a     4.26491
_cell_length_b     6.02263
_cell_length_c     11.27166
_cell_angle_alpha  105.49522
_cell_angle_beta   100.90536
_cell_angle_gamma  90.00000
_cell_volume       273.57112
_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 0.40023 0.40023 0.80047 1.00000
  Nd2 Nd 0.80054 0.80054 0.60108 1.00000
  Nd3 Nd 0.19946 0.19946 0.39892 1.00000
  Nd4 Nd 0.59977 0.59977 0.19953 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  As1 As 0.59872 0.09872 0.19745 1.00000
  As2 As 0.79988 0.29988 0.59976 1.00000
  As3 As 0.20012 0.70012 0.40024 1.00000
  As4 As 0.00000 0.50000 0.00000 1.00000
  As5 As 0.40128 0.90128 0.80255 1.00000
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