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Nd4ZrSe8

Alexandria ALEX

Alex-ID: agm098039726 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4ZrSe8
Alex-ID
agm098039726
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
414.21
ų
Cell a
8.4019
Å
Cell b
8.4019
Å
Cell c
6.7764
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ZrSe8
Nd
4.00 · 30.8%
Zr
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
-1.5814
eV/atom
Corrected total energy
-76.1206
eV
Raw total energy
-76.1206
eV

Electronic Structure

Indirect band gap
0.0008
eV
Direct band gap
0.0008
eV
DOS at Fermi level
1.5392
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Nd2ZrSe5 Nd2Se3

Computed at

2025-06-18 18:51:29

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: agm098039726).

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 agm098039726
data_agm098039726
_cell_length_a     8.40193
_cell_length_b     8.40193
_cell_length_c     6.77642
_cell_angle_alpha  90.00301
_cell_angle_beta   89.99699
_cell_angle_gamma  120.01444
_cell_volume       414.21452
_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 0.99810 0.00190 0.99841 1.00000
  Nd2 Nd 0.99788 0.50163 0.00002 1.00000
  Nd3 Nd 0.49840 0.50160 0.00090 1.00000
  Nd4 Nd 0.49837 0.00212 0.00002 1.00000
  Zr1 Zr 0.99838 0.00162 0.49803 1.00000
  Se1 Se 0.84054 0.15946 0.73400 1.00000
  Se2 Se 0.84046 0.68628 0.73429 1.00000
  Se3 Se 0.33178 0.66822 0.77831 1.00000
  Se4 Se 0.31372 0.15954 0.73429 1.00000
  Se5 Se 0.68406 0.84475 0.26826 1.00000
  Se6 Se 0.66504 0.33496 0.22363 1.00000
  Se7 Se 0.15525 0.31594 0.26826 1.00000
  Se8 Se 0.15524 0.84476 0.26790 1.00000
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