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Dy5Y2ThSc

Alexandria ALEX

Alex-ID: agm005152828 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Dy5Y2ThSc
Alex-ID
agm005152828
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
579.64
ų
Cell a
5.6536
Å
Cell b
11.2282
Å
Cell c
9.4350
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y2ThSc
Dy
10.00 · 55.6%
Y
4.00 · 22.2%
Th
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1765
eV/atom
Formation energy
0.1715
eV/atom
Corrected total energy
-96.3102
eV
Raw total energy
-96.3102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
26.5926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

Dy5Y Y2Th Sc DyTh

Computed at

2023-01-19 13:54:00.482442

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: agm005152828).

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 agm005152828
data_agm005152828
_cell_length_a     5.65362
_cell_length_b     11.22818
_cell_length_c     9.43496
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.58171
_cell_volume       579.63895
_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 0.39671 0.79342 0.04515 1.00000
  Dy2 Dy 0.73010 0.46019 0.82445 1.00000
  Dy3 Dy 0.47070 0.94141 0.74863 1.00000
  Dy4 Dy 0.30280 0.60560 0.71841 1.00000
  Dy5 Dy 0.98662 0.97323 0.51342 1.00000
  Dy6 Dy 0.60329 0.20658 0.54515 1.00000
  Dy7 Dy 0.26990 0.53981 0.32445 1.00000
  Dy8 Dy 0.52930 0.05859 0.24863 1.00000
  Dy9 Dy 0.69720 0.39440 0.21841 1.00000
  Dy10 Dy 0.01338 0.02677 0.01342 1.00000
  Y1 Y 0.88443 0.76886 0.82109 1.00000
  Y2 Y 0.13221 0.26443 0.71001 1.00000
  Y3 Y 0.11557 0.23114 0.32109 1.00000
  Y4 Y 0.86779 0.73557 0.21001 1.00000
  Th1 Th 0.59885 0.19771 0.92843 1.00000
  Th2 Th 0.40115 0.80229 0.42843 1.00000
  Sc1 Sc 0.80977 0.61954 0.51439 1.00000
  Sc2 Sc 0.19023 0.38046 0.01439 1.00000
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