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DyTcAsH2

Alexandria ALEX

Alex-ID: agm007448668 · Space group: Cmcm (#63)

Basic Information

Formula
DyTcAsH2
Alex-ID
agm007448668
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
122.35
ų
Cell a
5.4729
Å
Cell b
5.4729
Å
Cell c
6.1560
Å
α angle
90.00
°
β angle
90.00
°
γ angle
138.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTcAsH2
Dy
2.00 · 20.0%
Tc
2.00 · 20.0%
As
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.6665
eV/atom
Corrected total energy
-58.8625
eV
Raw total energy
-58.8625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0684
eV
DOS at Fermi level
2.8626
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2111_spg11

Decomposition

DyH3 Tc4H3 DyAs AsH9

Computed at

2025-01-18 05:15:51

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: agm007448668).

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 agm007448668
data_agm007448668
_cell_length_a     5.47291
_cell_length_b     5.47291
_cell_length_c     6.15602
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.43125
_cell_volume       122.34605
_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 0.29261 0.70739 0.75000 1.00000
  Dy2 Dy 0.70739 0.29261 0.25000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.00000 0.00000 0.50000 1.00000
  As1 As 0.57675 0.42325 0.75000 1.00000
  As2 As 0.42325 0.57675 0.25000 1.00000
  H1 H 0.82926 0.17074 0.93890 1.00000
  H2 H 0.17074 0.82926 0.06110 1.00000
  H3 H 0.82926 0.17074 0.56110 1.00000
  H4 H 0.17074 0.82926 0.43890 1.00000
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