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LaNd4Sm3As8

Alexandria ALEX

Alex-ID: agm047282765 · Space group: R-3m (#166)

Basic Information

Formula
LaNd4Sm3As8
Alex-ID
agm047282765
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
438.73
ų
Cell a
8.5293
Å
Cell b
8.5293
Å
Cell c
8.5293
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd4Sm3As8
La
1.00 · 6.3%
Nd
4.00 · 25.0%
Sm
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.5207
eV/atom
Corrected total energy
-99.7155
eV
Raw total energy
-99.7155
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.4638
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_89_spg5

Decomposition

Nd3SmAs4 NdSm3As4 LaAs

Computed at

2025-02-22 17:52:47

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: agm047282765).

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 agm047282765
data_agm047282765
_cell_length_a     8.52925
_cell_length_b     8.52925
_cell_length_c     8.52925
_cell_angle_alpha  59.99827
_cell_angle_beta   59.99827
_cell_angle_gamma  59.99827
_cell_volume       438.73376
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  As1 As 0.74864 0.25368 0.74864 1.00000
  As2 As 0.25368 0.74864 0.74864 1.00000
  As3 As 0.74889 0.74889 0.74889 1.00000
  As4 As 0.74864 0.74864 0.25368 1.00000
  As5 As 0.25136 0.25136 0.74632 1.00000
  As6 As 0.25111 0.25111 0.25111 1.00000
  As7 As 0.74632 0.25136 0.25136 1.00000
  As8 As 0.25136 0.74632 0.25136 1.00000
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