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Nd2ZnTe

Alexandria ALEX

Alex-ID: agm005757340 · Space group: Cmcm (#63)

Basic Information

Formula
Nd2ZnTe
Alex-ID
agm005757340
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
236.84
ų
Cell a
4.4976
Å
Cell b
4.3406
Å
Cell c
12.3247
Å
α angle
100.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2ZnTe
Nd
4.00 · 50.0%
Zn
2.00 · 25.0%
Te
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0503
eV/atom
Formation energy
-0.8221
eV/atom
Corrected total energy
-34.5058
eV
Raw total energy
-34.5058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3727
Total magnetisation
0.2177
μB

Additional Information

Prototype ID

ABC2_2711_spg63

Decomposition

Nd6ZnTe5 NdZn

Computed at

2023-07-13 18:43:53.790502

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: agm005757340).

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 agm005757340
data_agm005757340
_cell_length_a     4.49760
_cell_length_b     4.34055
_cell_length_c     12.32474
_cell_angle_alpha  100.14216
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       236.84483
_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 0.75000 0.67327 0.34655 1.00000
  Nd2 Nd 0.25000 0.32673 0.65345 1.00000
  Nd3 Nd 0.75000 0.93744 0.87488 1.00000
  Nd4 Nd 0.25000 0.06256 0.12512 1.00000
  Zn1 Zn 0.25000 0.46233 0.92467 1.00000
  Zn2 Zn 0.75000 0.53767 0.07533 1.00000
  Te1 Te 0.25000 0.19378 0.38755 1.00000
  Te2 Te 0.75000 0.80622 0.61245 1.00000
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