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Nd5Te5Se2

Alexandria ALEX

Alex-ID: agm005646969 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Te5Se2
Alex-ID
agm005646969
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.16
ų
Cell a
4.3388
Å
Cell b
7.6104
Å
Cell c
13.0827
Å
α angle
105.25
°
β angle
90.00
°
γ angle
106.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Te5Se2
Nd
5.00 · 41.7%
Te
5.00 · 41.7%
Se
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0266
eV/atom
Formation energy
-1.5649
eV/atom
Corrected total energy
-65.3299
eV
Raw total energy
-65.3299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9298
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_55_spg12

Decomposition

Nd2Te3 Nd5Se6

Computed at

2023-06-19 06:48:58.676156

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: agm005646969).

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 agm005646969
data_agm005646969
_cell_length_a     4.33881
_cell_length_b     7.61040
_cell_length_c     13.08267
_cell_angle_alpha  105.25474
_cell_angle_beta   90.00000
_cell_angle_gamma  106.56233
_cell_volume       398.16214
_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 0.10905 0.21811 0.40913 1.00000
  Nd2 Nd 0.68490 0.36979 0.80432 1.00000
  Nd3 Nd 0.31510 0.63021 0.19568 1.00000
  Nd4 Nd 0.89095 0.78189 0.59087 1.00000
  Nd5 Nd 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  Te2 Te 0.66448 0.32896 0.05178 1.00000
  Te3 Te 0.74649 0.49297 0.35117 1.00000
  Te4 Te 0.25351 0.50703 0.64883 1.00000
  Te5 Te 0.33552 0.67104 0.94822 1.00000
  Se1 Se 0.03990 0.07980 0.79065 1.00000
  Se2 Se 0.96010 0.92020 0.20935 1.00000
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