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Ac3(Sm2Dy)2

Alexandria ALEX

Alex-ID: agm005594015 · Space group: P-1 (#2)

Basic Information

Formula
Ac3(Sm2Dy)2
Alex-ID
agm005594015
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
331.30
ų
Cell a
6.4852
Å
Cell b
6.4903
Å
Cell c
9.3190
Å
α angle
82.89
°
β angle
96.25
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(Sm2Dy)2
Ac
3.00 · 33.3%
Sm
4.00 · 44.4%
Dy
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
0.0456
eV/atom
Corrected total energy
-40.0163
eV
Raw total energy
-40.0163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.0863
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_285_spg2

Decomposition

Sm3Dy5 Ac Sm

Computed at

2023-06-28 20:00:24.226573

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: agm005594015).

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 agm005594015
data_agm005594015
_cell_length_a     6.48521
_cell_length_b     6.49032
_cell_length_c     9.31900
_cell_angle_alpha  82.89455
_cell_angle_beta   96.24677
_cell_angle_gamma  60.25879
_cell_volume       331.30453
_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 0.54708 0.11880 0.66622 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.45292 0.88120 0.33378 1.00000
  Sm1 Sm 0.33286 0.34223 0.00246 1.00000
  Sm2 Sm 0.89084 0.44742 0.66840 1.00000
  Sm3 Sm 0.10916 0.55258 0.33160 1.00000
  Sm4 Sm 0.66714 0.65777 0.99754 1.00000
  Dy1 Dy 0.78353 0.22108 0.33454 1.00000
  Dy2 Dy 0.21647 0.77892 0.66546 1.00000
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