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DyTm(H3Au)2

Alexandria ALEX

Alex-ID: agm007723967 · Space group: C2/c (#15)

Basic Information

Formula
DyTm(H3Au)2
Alex-ID
agm007723967
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
220.65
ų
Cell a
6.1479
Å
Cell b
6.1490
Å
Cell c
6.1486
Å
α angle
101.29
°
β angle
101.30
°
γ angle
96.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTm(H3Au)2
Dy
2.00 · 10.0%
Tm
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1496
eV/atom
Formation energy
-0.4327
eV/atom
Corrected total energy
-78.7908
eV
Raw total energy
-78.7908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0475
eV
DOS at Fermi level
5.0616
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_120_spg15

Decomposition

TmH3 DyH3 TmAu4 H6Au

Computed at

2025-05-27 01:57:37

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: agm007723967).

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 agm007723967
data_agm007723967
_cell_length_a     6.14794
_cell_length_b     6.14900
_cell_length_c     6.14864
_cell_angle_alpha  101.29253
_cell_angle_beta   101.30296
_cell_angle_gamma  96.60995
_cell_volume       220.65452
_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 0.18042 0.81928 0.24977 1.00000
  Dy2 Dy 0.81958 0.18072 0.75023 1.00000
  Tm1 Tm 0.58418 0.41571 0.24999 1.00000
  Tm2 Tm 0.41582 0.58429 0.75001 1.00000
  H1 H 0.93867 0.45314 0.13602 1.00000
  H2 H 0.54658 0.06132 0.36383 1.00000
  H3 H 0.06133 0.54686 0.86398 1.00000
  H4 H 0.45342 0.93868 0.63617 1.00000
  H5 H 0.20609 0.17433 0.07326 1.00000
  H6 H 0.82556 0.79365 0.42638 1.00000
  H7 H 0.79391 0.82567 0.92674 1.00000
  H8 H 0.17444 0.20635 0.57362 1.00000
  H9 H 0.39479 0.62349 0.41809 1.00000
  H10 H 0.37627 0.60485 0.08174 1.00000
  H11 H 0.60521 0.37651 0.58191 1.00000
  H12 H 0.62373 0.39515 0.91826 1.00000
  Au1 Au 0.30831 0.05569 0.83988 1.00000
  Au2 Au 0.94434 0.69186 0.66005 1.00000
  Au3 Au 0.69169 0.94431 0.16012 1.00000
  Au4 Au 0.05566 0.30814 0.33995 1.00000
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