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Sm5Zr3As8

Alexandria ALEX

Alex-ID: agm008908199 · Space group: R-3m (#166)

Basic Information

Formula
Sm5Zr3As8
Alex-ID
agm008908199
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
382.85
ų
Cell a
8.1689
Å
Cell b
8.1689
Å
Cell c
8.1689
Å
α angle
59.70
°
β angle
59.70
°
γ angle
59.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Zr3As8
Sm
5.00 · 31.3%
Zr
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-1.3562
eV/atom
Corrected total energy
-108.1571
eV
Raw total energy
-108.1571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1040
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

ZrAs SmAs

Computed at

2024-05-10 22:53:58.498441

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: agm008908199).

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 agm008908199
data_agm008908199
_cell_length_a     8.16893
_cell_length_b     8.16893
_cell_length_c     8.16893
_cell_angle_alpha  59.70157
_cell_angle_beta   59.70157
_cell_angle_gamma  59.70157
_cell_volume       382.84800
_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
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Sm3 Sm 0.00000 0.00000 0.00000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Sm5 Sm 0.50000 0.50000 0.50000 1.00000
  Zr1 Zr 0.00000 0.50000 0.00000 1.00000
  Zr2 Zr 0.00000 0.00000 0.50000 1.00000
  Zr3 Zr 0.50000 0.00000 0.00000 1.00000
  As1 As 0.24997 0.24997 0.76427 1.00000
  As2 As 0.76427 0.24997 0.24997 1.00000
  As3 As 0.24997 0.76427 0.24997 1.00000
  As4 As 0.75663 0.75663 0.75663 1.00000
  As5 As 0.75003 0.75003 0.23573 1.00000
  As6 As 0.23573 0.75003 0.75003 1.00000
  As7 As 0.75003 0.23573 0.75003 1.00000
  As8 As 0.24337 0.24337 0.24337 1.00000
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