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Dy3Y3Th4

Alexandria ALEX

Alex-ID: agm005686186 · Space group: Amm2 (#38)

Basic Information

Formula
Dy3Y3Th4
Alex-ID
agm005686186
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
332.50
ų
Cell a
3.9260
Å
Cell b
9.2029
Å
Cell c
9.2029
Å
α angle
89.88
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Y3Th4
Dy
3.00 · 30.0%
Y
3.00 · 30.0%
Th
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2552
eV/atom
Formation energy
0.2420
eV/atom
Corrected total energy
-60.4699
eV
Raw total energy
-60.4699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
13.9035
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Y2Th Dy5Y DyTh

Computed at

2023-06-29 09:13:09.167367

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: agm005686186).

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 agm005686186
data_agm005686186
_cell_length_a     3.92596
_cell_length_b     9.20287
_cell_length_c     9.20287
_cell_angle_alpha  89.88006
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       332.49990
_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 0.00000 0.50077 0.00018 1.00000
  Dy2 Dy 0.00000 0.99982 0.49923 1.00000
  Dy3 Dy 0.50000 0.16343 0.83657 1.00000
  Y1 Y 0.50000 0.83640 0.16360 1.00000
  Y2 Y 0.50000 0.33509 0.33669 1.00000
  Y3 Y 0.50000 0.66331 0.66491 1.00000
  Th1 Th 0.00000 0.63193 0.36807 1.00000
  Th2 Th 0.00000 0.36541 0.63459 1.00000
  Th3 Th 0.00000 0.86988 0.86603 1.00000
  Th4 Th 0.00000 0.13397 0.13012 1.00000
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