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DyTm(H3Ru)2

Alexandria ALEX

Alex-ID: agm007804327 · Space group: C2/c (#15)

Basic Information

Formula
DyTm(H3Ru)2
Alex-ID
agm007804327
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
209.16
ų
Cell a
5.7516
Å
Cell b
5.7516
Å
Cell c
6.3432
Å
α angle
89.35
°
β angle
89.35
°
γ angle
85.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm(H3Ru)2
Dy
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-0.4184
eV/atom
Corrected total energy
-102.4978
eV
Raw total energy
-102.4978
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0724
eV
DOS at Fermi level
4.4668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1202_spg63

Decomposition

Tm2H4Ru DyH5Ru Dy2H4Ru Ru

Computed at

2024-03-15 23:48:40.901787

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: agm007804327).

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 agm007804327
data_agm007804327
_cell_length_a     5.75159
_cell_length_b     5.75159
_cell_length_c     6.34315
_cell_angle_alpha  89.35362
_cell_angle_beta   89.35362
_cell_angle_gamma  85.47465
_cell_volume       209.15739
_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 0.63549 0.36451 0.25000 1.00000
  Dy2 Dy 0.36451 0.63549 0.75000 1.00000
  Tm1 Tm 0.13284 0.86716 0.25000 1.00000
  Tm2 Tm 0.86716 0.13284 0.75000 1.00000
  H1 H 0.94049 0.15793 0.40653 1.00000
  H2 H 0.84207 0.05951 0.09347 1.00000
  H3 H 0.05951 0.84207 0.59347 1.00000
  H4 H 0.15793 0.94049 0.90653 1.00000
  H5 H 0.18212 0.31665 0.11200 1.00000
  H6 H 0.68335 0.81788 0.38800 1.00000
  H7 H 0.81788 0.68335 0.88800 1.00000
  H8 H 0.31665 0.18212 0.61200 1.00000
  H9 H 0.33656 0.56234 0.40420 1.00000
  H10 H 0.43766 0.66344 0.09580 1.00000
  H11 H 0.66344 0.43766 0.59580 1.00000
  H12 H 0.56234 0.33656 0.90420 1.00000
  Ru1 Ru 0.34238 0.15643 0.90065 1.00000
  Ru2 Ru 0.84357 0.65762 0.59935 1.00000
  Ru3 Ru 0.65762 0.84357 0.09935 1.00000
  Ru4 Ru 0.15643 0.34238 0.40065 1.00000
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