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Ac4Sm2Dy3

Alexandria ALEX

Alex-ID: agm005668306 · Space group: C2/m (#12)

Basic Information

Formula
Ac4Sm2Dy3
Alex-ID
agm005668306
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
339.13
ų
Cell a
5.3906
Å
Cell b
6.4290
Å
Cell c
11.2546
Å
α angle
74.81
°
β angle
90.00
°
γ angle
65.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4Sm2Dy3
Ac
4.00 · 44.4%
Sm
2.00 · 22.2%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0591
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-39.1778
eV
Raw total energy
-39.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_298_spg12

Decomposition

Sm3Dy5 Ac Sm

Computed at

2023-06-30 21:39:14.717286

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: agm005668306).

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 agm005668306
data_agm005668306
_cell_length_a     5.39063
_cell_length_b     6.42895
_cell_length_c     11.25461
_cell_angle_alpha  74.81092
_cell_angle_beta   89.99993
_cell_angle_gamma  65.24424
_cell_volume       339.13425
_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 0.66628 0.66753 0.88845 1.00000
  Ac2 Ac 0.00563 0.98867 0.33368 1.00000
  Ac3 Ac 0.99437 0.01133 0.66632 1.00000
  Ac4 Ac 0.33372 0.33247 0.11155 1.00000
  Sm1 Sm 0.32816 0.34348 0.77171 1.00000
  Sm2 Sm 0.67184 0.65652 0.22829 1.00000
  Dy1 Dy 0.33532 0.32934 0.44964 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.66468 0.67066 0.55036 1.00000
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