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SmDyAs2

Alexandria ALEX

Alex-ID: agm074196341 · Space group: Cm (#8)

Basic Information

Formula
SmDyAs2
Alex-ID
agm074196341
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
307.10
ų
Cell a
7.2148
Å
Cell b
7.2148
Å
Cell c
8.3440
Å
α angle
73.18
°
β angle
106.82
°
γ angle
131.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDyAs2
Sm
3.00 · 25.0%
Dy
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0049
eV/atom
Formation energy
-1.5263
eV/atom
Corrected total energy
-74.1943
eV
Raw total energy
-74.1943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
2.1405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12383_spg8

Decomposition

DyAs SmAs

Computed at

2025-02-04 07:02:52

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: agm074196341).

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 agm074196341
data_agm074196341
_cell_length_a     7.21478
_cell_length_b     7.21478
_cell_length_c     8.34400
_cell_angle_alpha  73.18093
_cell_angle_beta   106.81907
_cell_angle_gamma  131.79652
_cell_volume       307.10283
_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 0.10764 0.89236 0.36749 1.00000
  Sm2 Sm 0.10650 0.89350 0.86820 1.00000
  Sm3 Sm 0.44121 0.55879 0.53483 1.00000
  Dy1 Dy 0.77423 0.22577 0.20083 1.00000
  Dy2 Dy 0.44110 0.55890 0.03486 1.00000
  Dy3 Dy 0.77328 0.22672 0.70164 1.00000
  As1 As 0.60913 0.39087 0.36638 1.00000
  As2 As 0.60866 0.39134 0.87116 1.00000
  As3 As 0.27536 0.72464 0.70448 1.00000
  As4 As 0.93752 0.06248 0.03314 1.00000
  As5 As 0.27579 0.72421 0.19965 1.00000
  As6 As 0.93748 0.06252 0.53305 1.00000
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