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AcSmDyS3

Alexandria ALEX

Alex-ID: agm005035598 · Space group: P2_1/m (#11)

Basic Information

Formula
AcSmDyS3
Alex-ID
agm005035598
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
317.84
ų
Cell a
4.0526
Å
Cell b
7.8490
Å
Cell c
10.2516
Å
α angle
102.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSmDyS3
Ac
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1996
eV/atom
Formation energy
-2.1466
eV/atom
Corrected total energy
-77.3947
eV
Raw total energy
-73.4139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0057
eV
DOS at Fermi level
5.2964
Total magnetisation
1.1614
μB

Additional Information

Prototype ID

ABCD3_418_spg11

Decomposition

SmDy4S5 AcS Sm4DyS5

Computed at

2022-07-10 03:57:11.251170

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: agm005035598).

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 agm005035598
data_agm005035598
_cell_length_a     4.05257
_cell_length_b     7.84901
_cell_length_c     10.25159
_cell_angle_alpha  102.91661
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.83833
_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 0.25000 0.18215 0.20510 1.00000
  Ac2 Ac 0.75000 0.81785 0.79490 1.00000
  Sm1 Sm 0.25000 0.18367 0.62248 1.00000
  Sm2 Sm 0.75000 0.81633 0.37752 1.00000
  Dy1 Dy 0.25000 0.66165 0.09417 1.00000
  Dy2 Dy 0.75000 0.33835 0.90583 1.00000
  S1 S 0.75000 0.89698 0.11079 1.00000
  S2 S 0.25000 0.10302 0.88921 1.00000
  S3 S 0.25000 0.81125 0.56695 1.00000
  S4 S 0.75000 0.18875 0.43305 1.00000
  S5 S 0.75000 0.47330 0.18070 1.00000
  S6 S 0.25000 0.52670 0.81930 1.00000
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