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Ac4SmS5

Alexandria ALEX

Alex-ID: agm006099166 · Space group: I4/m (#87)

Basic Information

Formula
Ac4SmS5
Alex-ID
agm006099166
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
271.55
ų
Cell a
6.0226
Å
Cell b
7.3591
Å
Cell c
7.3591
Å
α angle
80.36
°
β angle
65.85
°
γ angle
65.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4SmS5
Ac
4.00 · 40.0%
Sm
1.00 · 10.0%
S
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0190
eV/atom
Formation energy
-2.3241
eV/atom
Corrected total energy
-65.0353
eV
Raw total energy
-61.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

AcSm3S4 AcS

Computed at

2023-10-18 05:39:09

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: agm006099166).

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 agm006099166
data_agm006099166
_cell_length_a     6.02263
_cell_length_b     7.35914
_cell_length_c     7.35914
_cell_angle_alpha  80.36100
_cell_angle_beta   65.84578
_cell_angle_gamma  65.84578
_cell_volume       271.55355
_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 0.40340 0.39806 0.79708 1.00000
  Ac2 Ac 0.80146 0.79708 0.60194 1.00000
  Ac3 Ac 0.20047 0.20292 0.39806 1.00000
  Ac4 Ac 0.59854 0.60194 0.20292 1.00000
  Sm1 Sm 0.00132 0.00000 1.00000 1.00000
  S1 S 0.90283 0.38773 0.80851 1.00000
  S2 S 0.29056 0.80851 0.61227 1.00000
  S3 S 0.71134 0.19149 0.38773 1.00000
  S4 S 0.09907 0.61227 0.19149 1.00000
  S5 S 0.50131 0.00000 1.00000 1.00000
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