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Nd5AgTe5

Alexandria ALEX

Alex-ID: agm003673484 · Space group: C2/m (#12)

Basic Information

Formula
Nd5AgTe5
Alex-ID
agm003673484
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
378.14
ų
Cell a
6.3556
Å
Cell b
7.7183
Å
Cell c
8.9256
Å
α angle
106.91
°
β angle
90.00
°
γ angle
114.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AgTe5
Nd
5.00 · 45.5%
Ag
1.00 · 9.1%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1158
eV/atom
Formation energy
-1.1911
eV/atom
Corrected total energy
-55.5240
eV
Raw total energy
-55.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
9.3023
Total magnetisation
0.0108
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Nd5Te6 Nd14Ag51 NdTe

Computed at

2022-04-09 10:12:44.587473

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: agm003673484).

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 agm003673484
data_agm003673484
_cell_length_a     6.35558
_cell_length_b     7.71830
_cell_length_c     8.92561
_cell_angle_alpha  106.90930
_cell_angle_beta   90.00000
_cell_angle_gamma  114.31301
_cell_volume       378.13923
_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 0.83442 0.66884 0.16747 1.00000
  Nd2 Nd 0.83487 0.66975 0.66479 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.16513 0.33025 0.33521 1.00000
  Nd5 Nd 0.16558 0.33116 0.83253 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.66728 0.33456 0.33605 1.00000
  Te2 Te 0.66387 0.32775 0.82779 1.00000
  Te3 Te 0.00000 0.00000 0.50000 1.00000
  Te4 Te 0.33613 0.67225 0.17221 1.00000
  Te5 Te 0.33272 0.66544 0.66395 1.00000
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