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Dy8ThH4

Alexandria ALEX

Alex-ID: agm098084508 · Space group: Pm (#6)

Basic Information

Formula
Dy8ThH4
Alex-ID
agm098084508
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
289.99
ų
Cell a
3.5355
Å
Cell b
9.6952
Å
Cell c
9.8015
Å
α angle
120.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8ThH4
Dy
8.00 · 61.5%
Th
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1341
eV/atom
Formation energy
-0.2315
eV/atom
Corrected total energy
-60.2204
eV
Raw total energy
-60.2204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
13.9067
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_873_spg1

Decomposition

Dy2Th Dy DyH2

Computed at

2025-06-15 14:56:33

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: agm098084508).

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 agm098084508
data_agm098084508
_cell_length_a     3.53551
_cell_length_b     9.69521
_cell_length_c     9.80147
_cell_angle_alpha  120.32956
_cell_angle_beta   89.99996
_cell_angle_gamma  89.99797
_cell_volume       289.98760
_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 0.34611 0.29735 0.37652 1.00000
  Dy2 Dy 0.34617 0.98855 0.68381 1.00000
  Dy3 Dy 0.34616 0.62245 0.34731 1.00000
  Dy4 Dy 0.34611 0.61385 0.00130 1.00000
  Dy5 Dy 0.84621 0.29859 0.02272 1.00000
  Dy6 Dy 0.84607 0.29630 0.67903 1.00000
  Dy7 Dy 0.84615 0.93739 0.33076 1.00000
  Dy8 Dy 0.84616 0.64386 0.67660 1.00000
  Th1 Th 0.34626 0.96522 0.00940 1.00000
  H1 H 0.84624 0.02742 0.86877 1.00000
  H2 H 0.84611 0.20004 0.42543 1.00000
  H3 H 0.84615 0.62509 0.18478 1.00000
  H4 H 0.84612 0.48390 0.39356 1.00000
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