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Na8SmAs4

Alexandria ALEX

Alex-ID: agm097646980 · Space group: P1 (#1)

Basic Information

Formula
Na8SmAs4
Alex-ID
agm097646980
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
334.18
ų
Cell a
4.4098
Å
Cell b
9.0553
Å
Cell c
9.1785
Å
α angle
114.24
°
β angle
90.21
°
γ angle
90.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na8SmAs4
Na
8.00 · 61.5%
Sm
1.00 · 7.7%
As
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1064
eV/atom
Formation energy
-0.4814
eV/atom
Corrected total energy
-40.1327
eV
Raw total energy
-40.1327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1382_spg1

Decomposition

Na3As SmAs NaAs

Computed at

2025-06-16 21:53:25

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: agm097646980).

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 agm097646980
data_agm097646980
_cell_length_a     4.40982
_cell_length_b     9.05526
_cell_length_c     9.17845
_cell_angle_alpha  114.23687
_cell_angle_beta   90.20551
_cell_angle_gamma  90.57021
_cell_volume       334.18000
_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
  Na1 Na 0.84766 0.41643 0.71985 1.00000
  Na2 Na 0.36198 0.17104 0.78402 1.00000
  Na3 Na 0.83978 0.50789 0.39029 1.00000
  Na4 Na 0.34244 0.65623 0.95863 1.00000
  Na5 Na 0.32794 0.34980 0.12869 1.00000
  Na6 Na 0.34890 0.18781 0.42147 1.00000
  Na7 Na 0.84826 0.91749 0.18535 1.00000
  Na8 Na 0.34642 0.77532 0.38768 1.00000
  Sm1 Sm 0.84997 0.85268 0.76380 1.00000
  As1 As 0.35237 0.00015 0.00737 1.00000
  As2 As 0.85329 0.03299 0.55348 1.00000
  As3 As 0.83656 0.54456 0.08946 1.00000
  As4 As 0.34442 0.58762 0.60991 1.00000
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