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Nd3Y3ErTe8

Alexandria ALEX

Alex-ID: agm044398610 · Space group: R-3m (#166)

Basic Information

Formula
Nd3Y3ErTe8
Alex-ID
agm044398610
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.65
ų
Cell a
8.8151
Å
Cell b
8.8151
Å
Cell c
8.8151
Å
α angle
60.12
°
β angle
60.12
°
γ angle
60.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3ErTe8
Nd
3.00 · 20.0%
Y
3.00 · 20.0%
Er
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-1.4111
eV/atom
Corrected total energy
-84.5697
eV
Raw total energy
-84.5697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd2(YTe2)3 Nd2(ErTe2)3 Y5Te6 NdTe

Computed at

2025-03-13 02:59:00

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: agm044398610).

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 agm044398610
data_agm044398610
_cell_length_a     8.81510
_cell_length_b     8.81510
_cell_length_c     8.81510
_cell_angle_alpha  60.11798
_cell_angle_beta   60.11798
_cell_angle_gamma  60.11798
_cell_volume       485.65270
_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
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.74646 0.74646 0.74646 1.00000
  Te2 Te 0.25354 0.25354 0.25354 1.00000
  Te3 Te 0.24941 0.24941 0.74367 1.00000
  Te4 Te 0.75059 0.75059 0.25633 1.00000
  Te5 Te 0.74367 0.24941 0.24941 1.00000
  Te6 Te 0.25633 0.75059 0.75059 1.00000
  Te7 Te 0.24941 0.74367 0.24941 1.00000
  Te8 Te 0.75059 0.25633 0.75059 1.00000
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