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Nd5AgTe8

Alexandria ALEX

Alex-ID: agm003682018 · Space group: I-4 (#82)

Basic Information

Formula
Nd5AgTe8
Alex-ID
agm003682018
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
433.34
ų
Cell a
8.2581
Å
Cell b
8.2581
Å
Cell c
8.2581
Å
α angle
110.16
°
β angle
108.09
°
γ angle
110.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AgTe8
Nd
5.00 · 35.7%
Ag
1.00 · 7.1%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0452
eV/atom
Formation energy
-1.2742
eV/atom
Corrected total energy
-69.6852
eV
Raw total energy
-69.6852
eV

Electronic Structure

Indirect band gap
0.9707
eV
Direct band gap
0.9707
eV
DOS at Fermi level
-0.0232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Nd2Te3 Nd5Te9 Ag

Computed at

2022-04-10 08:50:31.013867

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: agm003682018).

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 agm003682018
data_agm003682018
_cell_length_a     8.25806
_cell_length_b     8.25806
_cell_length_c     8.25806
_cell_angle_alpha  110.16403
_cell_angle_beta   108.09431
_cell_angle_gamma  110.16403
_cell_volume       433.33622
_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 0.00814 0.37293 0.12867 1.00000
  Nd2 Nd 0.87133 0.87947 0.24426 1.00000
  Nd3 Nd 0.75574 0.62707 0.63521 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.36479 0.12053 0.99186 1.00000
  Ag1 Ag 0.25000 0.50000 0.75000 1.00000
  Te1 Te 0.13643 0.74456 0.02151 1.00000
  Te2 Te 0.97849 0.11492 0.72305 1.00000
  Te3 Te 0.75598 0.24272 0.35812 1.00000
  Te4 Te 0.64188 0.39786 0.88461 1.00000
  Te5 Te 0.48675 0.60214 0.24402 1.00000
  Te6 Te 0.60813 0.88508 0.86357 1.00000
  Te7 Te 0.27695 0.25544 0.39187 1.00000
  Te8 Te 0.11539 0.75728 0.51325 1.00000
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