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Dy2Y5ThSc

Alexandria ALEX

Alex-ID: agm005152829 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Dy2Y5ThSc
Alex-ID
agm005152829
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
584.44
ų
Cell a
5.6605
Å
Cell b
11.2328
Å
Cell c
9.4981
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y5ThSc
Dy
4.00 · 22.2%
Y
10.00 · 55.6%
Th
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1769
eV/atom
Formation energy
0.1706
eV/atom
Corrected total energy
-107.4834
eV
Raw total energy
-107.4834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
27.8160
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_252_spg36

Decomposition

DyY5 Dy5Y Y2Th Sc

Computed at

2023-01-19 13:53:51.826581

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: agm005152829).

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 agm005152829
data_agm005152829
_cell_length_a     5.66052
_cell_length_b     11.23277
_cell_length_c     9.49811
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.59379
_cell_volume       584.43622
_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 0.88482 0.76965 0.82113 1.00000
  Dy2 Dy 0.13160 0.26320 0.71210 1.00000
  Dy3 Dy 0.11518 0.23035 0.32113 1.00000
  Dy4 Dy 0.86840 0.73680 0.21210 1.00000
  Y1 Y 0.39237 0.78474 0.04367 1.00000
  Y2 Y 0.73166 0.46333 0.82895 1.00000
  Y3 Y 0.47139 0.94278 0.74682 1.00000
  Y4 Y 0.30333 0.60666 0.71691 1.00000
  Y5 Y 0.98665 0.97330 0.51244 1.00000
  Y6 Y 0.60763 0.21526 0.54367 1.00000
  Y7 Y 0.26834 0.53667 0.32895 1.00000
  Y8 Y 0.52861 0.05722 0.24682 1.00000
  Y9 Y 0.69667 0.39334 0.21691 1.00000
  Y10 Y 0.01335 0.02670 0.01244 1.00000
  Th1 Th 0.59950 0.19899 0.92657 1.00000
  Th2 Th 0.40050 0.80101 0.42657 1.00000
  Sc1 Sc 0.81160 0.62320 0.51539 1.00000
  Sc2 Sc 0.18840 0.37680 0.01539 1.00000
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