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SmDy2ThAs4

Alexandria ALEX

Alex-ID: agm047866479 · Space group: Imma (#74)

Basic Information

Formula
SmDy2ThAs4
Alex-ID
agm047866479
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
412.20
ų
Cell a
8.3526
Å
Cell b
8.3526
Å
Cell c
8.3526
Å
α angle
119.88
°
β angle
120.08
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2ThAs4
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Th
2.00 · 12.5%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0012
eV/atom
Formation energy
-1.5169
eV/atom
Corrected total energy
-104.1735
eV
Raw total energy
-104.1735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_74_spg74

Decomposition

Dy3ThAs4 Sm3ThAs4

Computed at

2025-01-20 11:01:32

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: agm047866479).

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 agm047866479
data_agm047866479
_cell_length_a     8.35256
_cell_length_b     8.35256
_cell_length_c     8.35256
_cell_angle_alpha  119.87539
_cell_angle_beta   120.07512
_cell_angle_gamma  90.04296
_cell_volume       412.19644
_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 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  As1 As 0.74809 0.75216 0.50407 1.00000
  As2 As 0.74809 0.24403 0.99593 1.00000
  As3 As 0.25191 0.75597 0.00407 1.00000
  As4 As 0.25191 0.24784 0.49593 1.00000
  As5 As 0.74728 0.75204 0.99524 1.00000
  As6 As 0.25680 0.75204 0.50476 1.00000
  As7 As 0.74320 0.24796 0.49524 1.00000
  As8 As 0.25272 0.24796 0.00476 1.00000
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