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DyTcSnH2

Alexandria ALEX

Alex-ID: agm007232035 · Space group: Cmcm (#63)

Basic Information

Formula
DyTcSnH2
Alex-ID
agm007232035
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
137.40
ų
Cell a
5.7808
Å
Cell b
5.7808
Å
Cell c
6.4004
Å
α angle
90.00
°
β angle
90.00
°
γ angle
140.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTcSnH2
Dy
2.00 · 20.0%
Tc
2.00 · 20.0%
Sn
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0355
eV/atom
Formation energy
-0.4667
eV/atom
Corrected total energy
-55.5706
eV
Raw total energy
-55.5706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
4.3088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2111_spg11

Decomposition

DySn2 TcSn2 DyH3 Tc

Computed at

2024-12-03 06:12:16

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: agm007232035).

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 agm007232035
data_agm007232035
_cell_length_a     5.78081
_cell_length_b     5.78081
_cell_length_c     6.40042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  140.02911
_cell_volume       137.40098
_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 0.80754 0.19246 0.25000 1.00000
  Dy2 Dy 0.19246 0.80754 0.75000 1.00000
  Tc1 Tc 0.50000 0.50000 0.50000 1.00000
  Tc2 Tc 0.50000 0.50000 0.00000 1.00000
  Sn1 Sn 0.08882 0.91118 0.25000 1.00000
  Sn2 Sn 0.91118 0.08882 0.75000 1.00000
  H1 H 0.33609 0.66391 0.44163 1.00000
  H2 H 0.66391 0.33609 0.55837 1.00000
  H3 H 0.33609 0.66391 0.05837 1.00000
  H4 H 0.66391 0.33609 0.94163 1.00000
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