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Ac2(SmDy2)3

Alexandria ALEX

Alex-ID: agm005606898 · Space group: C2/m (#12)

Basic Information

Formula
Ac2(SmDy2)3
Alex-ID
agm005606898
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.31
ų
Cell a
6.2398
Å
Cell b
6.2451
Å
Cell c
12.0106
Å
α angle
85.04
°
β angle
80.02
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(SmDy2)3
Ac
2.00 · 18.2%
Sm
3.00 · 27.3%
Dy
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1901
eV/atom
Formation energy
0.1870
eV/atom
Corrected total energy
-47.9530
eV
Raw total energy
-47.9530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

Sm3Dy5 SmDy5 Ac

Computed at

2023-06-12 23:11:59.298935

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: agm005606898).

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 agm005606898
data_agm005606898
_cell_length_a     6.23975
_cell_length_b     6.24511
_cell_length_c     12.01065
_cell_angle_alpha  85.03527
_cell_angle_beta   80.02410
_cell_angle_gamma  60.02840
_cell_volume       399.31227
_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 0.16684 0.66633 0.50000 1.00000
  Ac2 Ac 0.83316 0.33367 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.33556 0.32888 0.00000 1.00000
  Sm3 Sm 0.66444 0.67112 0.00000 1.00000
  Dy1 Dy 0.41377 0.66734 0.75810 1.00000
  Dy2 Dy 0.74637 0.00000 0.75812 1.00000
  Dy3 Dy 0.08110 0.33266 0.75810 1.00000
  Dy4 Dy 0.25363 0.00000 0.24188 1.00000
  Dy5 Dy 0.58623 0.33266 0.24190 1.00000
  Dy6 Dy 0.91890 0.66734 0.24190 1.00000
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