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DyTiSiH

Alexandria ALEX

Alex-ID: agm007000641 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
DyTiSiH
Alex-ID
agm007000641
Elements
4
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
124.65
ų
Cell a
3.9623
Å
Cell b
3.9623
Å
Cell c
7.9399
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTiSiH
Dy
2.00 · 25.0%
Ti
2.00 · 25.0%
Si
2.00 · 25.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-0.7282
eV/atom
Corrected total energy
-48.1483
eV
Raw total energy
-48.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
5.5415
Total magnetisation
0.8170
μB

Additional Information

Prototype ID

ABCD_0_spg129

Decomposition

Dy10Si6H DySi Ti5Si3 DyH2

Computed at

2024-05-14 02:25:40.538610

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: agm007000641).

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 agm007000641
data_agm007000641
_cell_length_a     3.96228
_cell_length_b     3.96228
_cell_length_c     7.93987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       124.65313
_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 0.00000 0.50000 0.64349 1.00000
  Dy2 Dy 0.50000 0.00000 0.35651 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.78551 1.00000
  Si2 Si 0.00000 0.50000 0.21449 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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