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Dy2YAs3

Alexandria ALEX

Alex-ID: agm019216004 · Space group: C2/m (#12)

Basic Information

Formula
Dy2YAs3
Alex-ID
agm019216004
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.83
ų
Cell a
7.1368
Å
Cell b
7.1368
Å
Cell c
7.1360
Å
α angle
80.42
°
β angle
99.58
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2YAs3
Dy
4.00 · 33.3%
Y
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-1.5432
eV/atom
Corrected total energy
-77.7572
eV
Raw total energy
-77.7572
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4808
eV
DOS at Fermi level
1.8264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4589_spg1

Decomposition

DyY3As4 Dy3YAs4

Computed at

2025-01-17 16:03:05

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: agm019216004).

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 agm019216004
data_agm019216004
_cell_length_a     7.13676
_cell_length_b     7.13676
_cell_length_c     7.13604
_cell_angle_alpha  80.41781
_cell_angle_beta   99.58219
_cell_angle_gamma  60.00640
_cell_volume       296.83437
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.83332 0.83332 0.50000 1.00000
  Dy4 Dy 0.16668 0.16668 0.50000 1.00000
  Y1 Y 0.66668 0.66668 0.00000 1.00000
  Y2 Y 0.33332 0.33332 0.00000 1.00000
  As1 As 0.75047 0.24953 0.25035 1.00000
  As2 As 0.24953 0.75047 0.74965 1.00000
  As3 As 0.08350 0.58354 0.25050 1.00000
  As4 As 0.41646 0.91650 0.25050 1.00000
  As5 As 0.58354 0.08350 0.74950 1.00000
  As6 As 0.91650 0.41646 0.74950 1.00000
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