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DyThAs2

Alexandria ALEX

Alex-ID: agm040417606 · Space group: Fd-3m (#227)

Basic Information

Formula
DyThAs2
Alex-ID
agm040417606
Elements
3
Sites
16
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
415.30
ų
Cell a
8.3745
Å
Cell b
8.3745
Å
Cell c
8.3745
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyThAs2
Dy
4.00 · 25.0%
Th
4.00 · 25.0%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.4682
eV/atom
Corrected total energy
-108.7917
eV
Raw total energy
-108.7916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7765
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_112_spg227

Decomposition

DyTh4As5 Dy3ThAs4

Computed at

2025-02-04 07:00:32

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: agm040417606).

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 agm040417606
data_agm040417606
_cell_length_a     8.37449
_cell_length_b     8.37449
_cell_length_c     8.37449
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       415.29891
_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
  Dy1 Dy 0.12500 0.62500 0.12500 1.00000
  Dy2 Dy 0.12500 0.12500 0.62500 1.00000
  Dy3 Dy 0.12500 0.12500 0.12500 1.00000
  Dy4 Dy 0.62500 0.12500 0.12500 1.00000
  Th1 Th 0.62500 0.12500 0.62500 1.00000
  Th2 Th 0.62500 0.62500 0.12500 1.00000
  Th3 Th 0.62500 0.62500 0.62500 1.00000
  Th4 Th 0.12500 0.62500 0.62500 1.00000
  As1 As 0.37234 0.37234 0.37234 1.00000
  As2 As 0.88297 0.37234 0.37234 1.00000
  As3 As 0.36703 0.87766 0.87766 1.00000
  As4 As 0.87766 0.87766 0.87766 1.00000
  As5 As 0.37234 0.37234 0.88297 1.00000
  As6 As 0.37234 0.88297 0.37234 1.00000
  As7 As 0.87766 0.36703 0.87766 1.00000
  As8 As 0.87766 0.87766 0.36703 1.00000
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