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AcSm(DyEr2)2

Alexandria ALEX

Alex-ID: agm004867045 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
AcSm(DyEr2)2
Alex-ID
agm004867045
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
547.30
ų
Cell a
9.5889
Å
Cell b
9.5889
Å
Cell c
11.8657
Å
α angle
128.22
°
β angle
128.22
°
γ angle
88.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSm(DyEr2)2
Ac
2.00 · 12.5%
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Er
8.00 · 50.0%

Energy & Stability

Energy above hull
0.4595
eV/atom
Formation energy
0.4546
eV/atom
Corrected total energy
-65.3083
eV
Raw total energy
-65.3083
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
37.0381
Total magnetisation
3.7597
μB

Additional Information

Prototype ID

ABC2D4_346_spg74

Decomposition

Sm(DyEr3)2 Sm2DyEr6 SmDy5 Ac

Computed at

2023-03-26 21:24:39.373424

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: agm004867045).

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 agm004867045
data_agm004867045
_cell_length_a     9.58890
_cell_length_b     9.58890
_cell_length_c     11.86573
_cell_angle_alpha  128.22202
_cell_angle_beta   128.22205
_cell_angle_gamma  88.66872
_cell_volume       547.29758
_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 0.00000 0.50000 0.00001 1.00000
  Ac2 Ac 1.00000 0.50000 0.49999 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.99999 0.00000 1.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.26535 0.76014 0.01277 1.00000
  Er2 Er 0.73986 0.23466 0.48723 1.00000
  Er3 Er 0.26014 0.76533 0.51277 1.00000
  Er4 Er 0.73467 0.23986 0.98723 1.00000
  Er5 Er 0.74035 0.75865 0.00223 1.00000
  Er6 Er 0.74135 0.75965 0.49777 1.00000
  Er7 Er 0.25865 0.24035 0.50223 1.00000
  Er8 Er 0.25965 0.24135 0.99777 1.00000
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