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Ac2Sm5Dy4

Alexandria ALEX

Alex-ID: agm005649090 · Space group: P-1 (#2)

Basic Information

Formula
Ac2Sm5Dy4
Alex-ID
agm005649090
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
382.32
ų
Cell a
6.3284
Å
Cell b
9.7174
Å
Cell c
13.1958
Å
α angle
125.28
°
β angle
143.13
°
γ angle
70.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Sm5Dy4
Ac
2.00 · 18.2%
Sm
5.00 · 45.5%
Dy
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0440
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-49.7890
eV
Raw total energy
-49.7890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8879
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

Sm3Dy5 Ac Sm

Computed at

2023-06-22 15:50:39.622270

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: agm005649090).

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 agm005649090
data_agm005649090
_cell_length_a     6.32842
_cell_length_b     9.71737
_cell_length_c     13.19580
_cell_angle_alpha  125.28004
_cell_angle_beta   143.13319
_cell_angle_gamma  70.83446
_cell_volume       382.32497
_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 0.22423 0.26846 0.31551 1.00000
  Ac2 Ac 0.77577 0.73154 0.68449 1.00000
  Sm1 Sm 0.31365 0.18480 0.04388 1.00000
  Sm2 Sm 0.68635 0.81520 0.95612 1.00000
  Sm3 Sm 0.50000 0.00000 0.50000 1.00000
  Sm4 Sm 0.94462 0.54613 0.13173 1.00000
  Sm5 Sm 0.05538 0.45387 0.86827 1.00000
  Dy1 Dy 0.14657 0.36258 0.59517 1.00000
  Dy2 Dy 0.85343 0.63742 0.40483 1.00000
  Dy3 Dy 0.60720 0.90858 0.23371 1.00000
  Dy4 Dy 0.39280 0.09142 0.76629 1.00000
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