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Nd3Te4

Alexandria ALEX

Alex-ID: agm009458601 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Te4
Alex-ID
agm009458601
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.19
ų
Cell a
7.7752
Å
Cell b
7.7752
Å
Cell c
7.7481
Å
α angle
79.80
°
β angle
100.20
°
γ angle
146.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Te4
Nd
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-1.4613
eV/atom
Corrected total energy
-37.1131
eV
Raw total energy
-37.1131
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_33_spg2

Decomposition

Nd2Te3 Nd5Te6

Computed at

2025-02-06 17:51:26

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: agm009458601).

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 agm009458601
data_agm009458601
_cell_length_a     7.77517
_cell_length_b     7.77517
_cell_length_c     7.74808
_cell_angle_alpha  79.79869
_cell_angle_beta   100.20131
_cell_angle_gamma  146.48082
_cell_volume       254.19301
_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 0.00000 1.00000
  Nd2 Nd 0.74837 0.25163 0.25379 1.00000
  Nd3 Nd 0.25163 0.74837 0.74621 1.00000
  Te1 Te 0.62252 0.37748 0.86659 1.00000
  Te2 Te 0.37748 0.62252 0.13341 1.00000
  Te3 Te 0.87707 0.12293 0.62438 1.00000
  Te4 Te 0.12293 0.87707 0.37562 1.00000
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