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Ac2SmDyY5

Alexandria ALEX

Alex-ID: agm005153775 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ac2SmDyY5
Alex-ID
agm005153775
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
645.11
ų
Cell a
5.8086
Å
Cell b
10.5282
Å
Cell c
10.9749
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2SmDyY5
Ac
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1556
eV/atom
Formation energy
0.1511
eV/atom
Corrected total energy
-96.9996
eV
Raw total energy
-96.9996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
26.1246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Sm2DyY6 SmDy5 Ac DyY5

Computed at

2023-01-19 17:48:15.830309

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: agm005153775).

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 agm005153775
data_agm005153775
_cell_length_a     5.80856
_cell_length_b     10.52817
_cell_length_c     10.97492
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.01316
_cell_volume       645.11277
_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 0.88331 0.76663 0.82252 1.00000
  Ac2 Ac 0.11051 0.22102 0.73374 1.00000
  Ac3 Ac 0.11669 0.23337 0.32252 1.00000
  Ac4 Ac 0.88949 0.77898 0.23374 1.00000
  Sm1 Sm 0.79568 0.59135 0.51024 1.00000
  Sm2 Sm 0.20432 0.40865 0.01024 1.00000
  Dy1 Dy 0.58517 0.17034 0.96207 1.00000
  Dy2 Dy 0.41483 0.82966 0.46207 1.00000
  Y1 Y 0.39424 0.78847 0.02346 1.00000
  Y2 Y 0.71481 0.42962 0.80371 1.00000
  Y3 Y 0.47900 0.95800 0.73843 1.00000
  Y4 Y 0.29831 0.59662 0.70234 1.00000
  Y5 Y 0.98020 0.96040 0.52747 1.00000
  Y6 Y 0.60576 0.21153 0.52346 1.00000
  Y7 Y 0.28519 0.57038 0.30371 1.00000
  Y8 Y 0.52100 0.04200 0.23843 1.00000
  Y9 Y 0.70169 0.40338 0.20234 1.00000
  Y10 Y 0.01980 0.03960 0.02747 1.00000
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