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Dy6Fe(TeH)2

Alexandria ALEX

Alex-ID: agm073030686 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Dy6Fe(TeH)2
Alex-ID
agm073030686
Elements
4
Sites
11
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
242.83
ų
Cell a
8.5044
Å
Cell b
8.5044
Å
Cell c
3.9646
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Fe(TeH)2
Dy
6.00 · 54.5%
Fe
1.00 · 9.1%
Te
2.00 · 18.2%
H
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.6694
eV/atom
Corrected total energy
-56.2111
eV
Raw total energy
-56.2111
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
8.1063
Total magnetisation
0.7436
μB

Additional Information

Prototype ID

AB2C2D6_1649_spg38

Decomposition

Dy6FeTe2 DyH2 DyTe Dy2Fe2Te

Computed at

2024-10-28 21:22:22

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: agm073030686).

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 agm073030686
data_agm073030686
_cell_length_a     8.50444
_cell_length_b     8.50444
_cell_length_c     3.96459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.12618
_cell_volume       242.83474
_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 0.76762 0.00469 0.00000 1.00000
  Dy2 Dy 0.00469 0.76762 0.00000 1.00000
  Dy3 Dy 0.00552 0.40387 0.50000 1.00000
  Dy4 Dy 0.40387 0.00552 0.50000 1.00000
  Dy5 Dy 0.23335 0.23335 0.00000 1.00000
  Dy6 Dy 0.60454 0.60454 0.50000 1.00000
  Fe1 Fe 0.96897 0.96897 0.50000 1.00000
  Te1 Te 0.34011 0.67179 0.00000 1.00000
  Te2 Te 0.67179 0.34011 0.00000 1.00000
  H1 H 0.00611 0.29030 0.00000 1.00000
  H2 H 0.29030 0.00611 0.00000 1.00000
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