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Ac2SmHoS6

Alexandria ALEX

Alex-ID: agm004960331 · Space group: R3 (#146)

Basic Information

Formula
Ac2SmHoS6
Alex-ID
agm004960331
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
287.72
ų
Cell a
7.3011
Å
Cell b
7.3011
Å
Cell c
7.5244
Å
α angle
60.98
°
β angle
60.98
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmHoS6
Ac
2.00 · 20.0%
Sm
1.00 · 10.0%
Ho
1.00 · 10.0%
S
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-2.4971
eV/atom
Corrected total energy
-67.2549
eV
Raw total energy
-63.2741
eV

Electronic Structure

Indirect band gap
2.8582
eV
Direct band gap
2.9051
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Ac(SmS2)3 Ac2S3 AcHoS3

Computed at

2022-08-03 02:16:15.027979

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: agm004960331).

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 agm004960331
data_agm004960331
_cell_length_a     7.30106
_cell_length_b     7.30109
_cell_length_c     7.52443
_cell_angle_alpha  60.97577
_cell_angle_beta   60.97531
_cell_angle_gamma  59.99855
_cell_volume       287.72390
_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 0.52935 0.52933 0.41199 1.00000
  Ac2 Ac 0.02841 0.02843 0.91476 1.00000
  Sm1 Sm 0.81433 0.81434 0.55699 1.00000
  Ho1 Ho 0.31586 0.31585 0.05241 1.00000
  S1 S 0.59756 0.18430 0.26101 1.00000
  S2 S 0.18429 0.95713 0.26099 1.00000
  S3 S 0.95714 0.59759 0.26099 1.00000
  S4 S 0.44929 0.67959 0.76534 1.00000
  S5 S 0.67961 0.10574 0.76536 1.00000
  S6 S 0.10576 0.44930 0.76536 1.00000
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