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Nd3(DyTe2)4

Alexandria ALEX

Alex-ID: agm044203238 · Space group: R-3m (#166)

Basic Information

Formula
Nd3(DyTe2)4
Alex-ID
agm044203238
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
484.39
ų
Cell a
8.8385
Å
Cell b
8.8385
Å
Cell c
8.8385
Å
α angle
59.65
°
β angle
59.65
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(DyTe2)4
Nd
3.00 · 20.0%
Dy
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.4057
eV/atom
Corrected total energy
-78.9510
eV
Raw total energy
-78.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9304
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_143_spg166

Decomposition

Nd2(DyTe2)3 Dy5Te6 NdTe

Computed at

2025-02-13 10:24:18

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: agm044203238).

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 agm044203238
data_agm044203238
_cell_length_a     8.83851
_cell_length_b     8.83851
_cell_length_c     8.83851
_cell_angle_alpha  59.65426
_cell_angle_beta   59.65426
_cell_angle_gamma  59.65426
_cell_volume       484.39184
_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
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.00000 0.00000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.25378 0.25378 0.25378 1.00000
  Te2 Te 0.74622 0.74622 0.74622 1.00000
  Te3 Te 0.74752 0.74752 0.26009 1.00000
  Te4 Te 0.25248 0.25248 0.73991 1.00000
  Te5 Te 0.26009 0.74752 0.74752 1.00000
  Te6 Te 0.73991 0.25248 0.25248 1.00000
  Te7 Te 0.74752 0.26009 0.74752 1.00000
  Te8 Te 0.25248 0.73991 0.25248 1.00000
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