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Dy5(TePb)2

Alexandria ALEX

Alex-ID: agm005567366 · Space group: Cmce (#64)

Basic Information

Formula
Dy5(TePb)2
Alex-ID
agm005567366
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
517.06
ų
Cell a
8.2080
Å
Cell b
8.1447
Å
Cell c
8.7411
Å
α angle
117.77
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(TePb)2
Dy
10.00 · 55.6%
Te
4.00 · 22.2%
Pb
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.8383
eV/atom
Corrected total energy
-88.5276
eV
Raw total energy
-88.5276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.6634
Total magnetisation
0.0190
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

DyTe Dy4Te3Pb Dy5Pb3

Computed at

2023-06-03 11:01:32.338019

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: agm005567366).

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 agm005567366
data_agm005567366
_cell_length_a     8.20795
_cell_length_b     8.14472
_cell_length_c     8.74108
_cell_angle_alpha  117.76767
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       517.06258
_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
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.83874 0.79988 0.27320 1.00000
  Dy4 Dy 0.16126 0.47332 0.27320 1.00000
  Dy5 Dy 0.33874 0.97332 0.27320 1.00000
  Dy6 Dy 0.66126 0.29988 0.27320 1.00000
  Dy7 Dy 0.16126 0.20012 0.72680 1.00000
  Dy8 Dy 0.83874 0.52668 0.72680 1.00000
  Dy9 Dy 0.66126 0.02668 0.72680 1.00000
  Dy10 Dy 0.33874 0.70012 0.72680 1.00000
  Te1 Te 0.00000 0.20074 0.40148 1.00000
  Te2 Te 0.50000 0.70074 0.40148 1.00000
  Te3 Te 0.00000 0.79926 0.59852 1.00000
  Te4 Te 0.50000 0.29926 0.59852 1.00000
  Pb1 Pb 0.64041 0.85821 1.00000 1.00000
  Pb2 Pb 0.35959 0.14179 0.00000 1.00000
  Pb3 Pb 0.14041 0.64179 0.00000 1.00000
  Pb4 Pb 0.85959 0.35821 1.00000 1.00000
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