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Dy3Th2In

Alexandria ALEX

Alex-ID: agm034889836 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3Th2In
Alex-ID
agm034889836
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
180.00
ų
Cell a
4.9037
Å
Cell b
4.8577
Å
Cell c
7.9471
Å
α angle
90.00
°
β angle
108.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Th2In
Dy
3.00 · 50.0%
Th
2.00 · 33.3%
In
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.1012
eV/atom
Corrected total energy
-32.0330
eV
Raw total energy
-32.0330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0063
eV
DOS at Fermi level
7.0436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1938_spg65

Decomposition

DyTh DyTh3 Dy2In

Computed at

2025-04-14 01:45:35

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: agm034889836).

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 agm034889836
data_agm034889836
_cell_length_a     4.90365
_cell_length_b     4.85775
_cell_length_c     7.94710
_cell_angle_alpha  90.00000
_cell_angle_beta   108.04020
_cell_angle_gamma  90.00000
_cell_volume       179.99904
_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 0.83801 0.50000 0.67624 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.16199 0.50000 0.32376 1.00000
  Th1 Th 0.33224 0.00000 0.66517 1.00000
  Th2 Th 0.66776 0.00000 0.33483 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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