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Rb3NdDy3Te8

Alexandria ALEX

Alex-ID: agm004697883 · Space group: R-3m (#166)

Basic Information

Formula
Rb3NdDy3Te8
Alex-ID
agm004697883
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
602.18
ų
Cell a
8.8896
Å
Cell b
8.8924
Å
Cell c
10.1874
Å
α angle
115.92
°
β angle
90.00
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3NdDy3Te8
Rb
3.00 · 20.0%
Nd
1.00 · 6.7%
Dy
3.00 · 20.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-1.3167
eV/atom
Corrected total energy
-66.3705
eV
Raw total energy
-66.3705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5732
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Nd2Te5 RbDyTe2 Nd8Te15

Computed at

2022-07-03 03:14:52.170667

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: agm004697883).

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 agm004697883
data_agm004697883
_cell_length_a     8.88960
_cell_length_b     8.89237
_cell_length_c     10.18740
_cell_angle_alpha  115.91586
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98966
_cell_volume       602.17723
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.26680 0.53360 0.30050 1.00000
  Te2 Te 0.73320 0.46640 0.69950 1.00000
  Te3 Te 0.76077 0.52154 0.29767 1.00000
  Te4 Te 0.23923 0.47846 0.70233 1.00000
  Te5 Te 0.76070 0.03668 0.29764 1.00000
  Te6 Te 0.23930 0.96332 0.70236 1.00000
  Te7 Te 0.27598 0.03668 0.29764 1.00000
  Te8 Te 0.72402 0.96332 0.70236 1.00000
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