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Dy2Tm5H2

Alexandria ALEX

Alex-ID: agm007147245 · Space group: P1 (#1)

Basic Information

Formula
Dy2Tm5H2
Alex-ID
agm007147245
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
428.50
ų
Cell a
5.5234
Å
Cell b
9.4620
Å
Cell c
9.4693
Å
α angle
59.98
°
β angle
89.98
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Tm5H2
Dy
4.00 · 22.2%
Tm
10.00 · 55.6%
H
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
-0.1813
eV/atom
Corrected total energy
-79.3523
eV
Raw total energy
-79.3523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
22.9689
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B2C5_1960_spg1

Decomposition

Dy3TmH8 Dy5Tm DyTm5

Computed at

2024-04-17 18:30:06.413157

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: agm007147245).

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 agm007147245
data_agm007147245
_cell_length_a     5.52343
_cell_length_b     9.46201
_cell_length_c     9.46927
_cell_angle_alpha  59.98051
_cell_angle_beta   89.97608
_cell_angle_gamma  89.98358
_cell_volume       428.50298
_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 0.16681 0.04680 0.96842 1.00000
  Dy2 Dy 0.66722 0.95305 0.58711 1.00000
  Dy3 Dy 0.66756 0.37996 0.30185 1.00000
  Dy4 Dy 0.16403 0.47700 0.68222 1.00000
  Tm1 Tm 0.16695 0.76271 0.82553 1.00000
  Tm2 Tm 0.66622 0.23681 0.73076 1.00000
  Tm3 Tm 0.16622 0.90602 0.39533 1.00000
  Tm4 Tm 0.66583 0.09450 0.15985 1.00000
  Tm5 Tm 0.16636 0.33291 0.11332 1.00000
  Tm6 Tm 0.66939 0.81004 0.01464 1.00000
  Tm7 Tm 0.16892 0.18937 0.54187 1.00000
  Tm8 Tm 0.16839 0.62081 0.25343 1.00000
  Tm9 Tm 0.66701 0.66877 0.44077 1.00000
  Tm10 Tm 0.66459 0.52329 0.87331 1.00000
  H1 H 0.91696 0.00033 0.77479 1.00000
  H2 H 0.91592 0.85787 0.20918 1.00000
  H3 H 0.41483 0.14213 0.34561 1.00000
  H4 H 0.41682 0.99764 0.78199 1.00000
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