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Er(Nb3Te4)2

Alexandria ALEX

Alex-ID: agm072960933 · Space group: R-3 (#148)

Basic Information

Formula
Er(Nb3Te4)2
Alex-ID
agm072960933
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
385.04
ų
Cell a
7.2809
Å
Cell b
7.2809
Å
Cell c
7.2809
Å
α angle
87.67
°
β angle
87.67
°
γ angle
87.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(Nb3Te4)2
Er
1.00 · 6.7%
Nb
6.00 · 40.0%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.4746
eV/atom
Corrected total energy
-97.2333
eV
Raw total energy
-97.2333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_383_spg166

Decomposition

Nb3Te2 Er2Te3 Nb3Te4

Computed at

2024-10-06 20:29:30.191943

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: agm072960933).

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 agm072960933
data_agm072960933
_cell_length_a     7.28086
_cell_length_b     7.28086
_cell_length_c     7.28086
_cell_angle_alpha  87.67242
_cell_angle_beta   87.67242
_cell_angle_gamma  87.67242
_cell_volume       385.03561
_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
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.77745 0.57864 0.45336 1.00000
  Nb2 Nb 0.57864 0.45336 0.77745 1.00000
  Nb3 Nb 0.45336 0.77745 0.57864 1.00000
  Nb4 Nb 0.22255 0.42136 0.54664 1.00000
  Nb5 Nb 0.42136 0.54664 0.22255 1.00000
  Nb6 Nb 0.54664 0.22255 0.42136 1.00000
  Te1 Te 0.77126 0.77126 0.77126 1.00000
  Te2 Te 0.22874 0.22874 0.22874 1.00000
  Te3 Te 0.22898 0.61723 0.88162 1.00000
  Te4 Te 0.61723 0.88162 0.22898 1.00000
  Te5 Te 0.88162 0.22898 0.61723 1.00000
  Te6 Te 0.77102 0.38277 0.11838 1.00000
  Te7 Te 0.38277 0.11838 0.77102 1.00000
  Te8 Te 0.11838 0.77102 0.38277 1.00000
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