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DyTe2Pd9

Alexandria ALEX

Alex-ID: agm005862002 · Space group: P4/mmm (#123)

Basic Information

Formula
DyTe2Pd9
Alex-ID
agm005862002
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
206.74
ų
Cell a
4.1172
Å
Cell b
4.1172
Å
Cell c
12.1962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyTe2Pd9
Dy
1.00 · 8.3%
Te
2.00 · 16.7%
Pd
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
-0.4070
eV/atom
Corrected total energy
-62.5066
eV
Raw total energy
-62.5066
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

Te3Pd13 Te7Pd20 DyPd3

Computed at

2023-07-24 12:57:58.427312

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: agm005862002).

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 agm005862002
data_agm005862002
_cell_length_a     4.11717
_cell_length_b     4.11717
_cell_length_c     12.19618
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.73827
_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 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.33400 1.00000
  Te2 Te 0.00000 0.00000 0.66600 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.33764 1.00000
  Pd3 Pd 0.50000 0.50000 0.66236 1.00000
  Pd4 Pd 0.50000 0.00000 0.16939 1.00000
  Pd5 Pd 0.50000 0.00000 0.50000 1.00000
  Pd6 Pd 0.50000 0.00000 0.83061 1.00000
  Pd7 Pd 0.00000 0.50000 0.16939 1.00000
  Pd8 Pd 0.00000 0.50000 0.50000 1.00000
  Pd9 Pd 0.00000 0.50000 0.83061 1.00000
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