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SmDy(ScAs2)2

Alexandria ALEX

Alex-ID: agm004837697 · Space group: P2/m (#10)

Basic Information

Formula
SmDy(ScAs2)2
Alex-ID
agm004837697
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
184.64
ų
Cell a
4.0341
Å
Cell b
6.9569
Å
Cell c
6.9816
Å
α angle
70.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(ScAs2)2
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Sc
2.00 · 25.0%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.4345
eV/atom
Corrected total energy
-52.0646
eV
Raw total energy
-52.0646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0610
eV
DOS at Fermi level
0.9661
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

SmAs DyAs ScAs

Computed at

2023-01-28 23:36:09.767530

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: agm004837697).

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 agm004837697
data_agm004837697
_cell_length_a     4.03415
_cell_length_b     6.95685
_cell_length_c     6.98158
_cell_angle_alpha  70.44691
_cell_angle_beta   90.00002
_cell_angle_gamma  90.00002
_cell_volume       184.63839
_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
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Sc1 Sc 0.00000 0.00000 1.00000 1.00000
  Sc2 Sc 0.50000 0.00000 0.50000 1.00000
  As1 As 0.00000 0.76901 0.74084 1.00000
  As2 As 1.00000 0.23099 0.25916 1.00000
  As3 As 0.50000 0.76686 0.24717 1.00000
  As4 As 0.50000 0.23314 0.75283 1.00000
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