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Nd4HfSe8

Alexandria ALEX

Alex-ID: agm098062872 · Space group: P-3m1 (#164)

Basic Information

Formula
Nd4HfSe8
Alex-ID
agm098062872
Elements
3
Sites
13
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
409.93
ų
Cell a
6.7315
Å
Cell b
8.3853
Å
Cell c
8.3856
Å
α angle
60.00
°
β angle
89.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4HfSe8
Nd
4.00 · 30.8%
Hf
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1916
eV/atom
Formation energy
-1.5784
eV/atom
Corrected total energy
-77.4872
eV
Raw total energy
-77.4872
eV

Electronic Structure

Indirect band gap
0.0001
eV
Direct band gap
0.0001
eV
DOS at Fermi level
1.2089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Nd2Se3 HfSe2

Computed at

2025-06-18 18:21:17

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: agm098062872).

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 agm098062872
data_agm098062872
_cell_length_a     6.73155
_cell_length_b     8.38534
_cell_length_c     8.38563
_cell_angle_alpha  60.00265
_cell_angle_beta   89.98291
_cell_angle_gamma  89.99726
_cell_volume       409.93378
_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 0.99945 0.00013 0.99978 1.00000
  Nd2 Nd 0.00004 0.99987 0.50004 1.00000
  Nd3 Nd 0.99940 0.50010 0.99987 1.00000
  Nd4 Nd 0.00050 0.50000 0.49996 1.00000
  Hf1 Hf 0.49939 0.00003 0.00022 1.00000
  Se1 Se 0.27069 0.15675 0.68648 1.00000
  Se2 Se 0.27030 0.15683 0.15663 1.00000
  Se3 Se 0.22419 0.66659 0.66688 1.00000
  Se4 Se 0.27033 0.68660 0.15645 1.00000
  Se5 Se 0.72980 0.31384 0.84303 1.00000
  Se6 Se 0.77602 0.33320 0.33370 1.00000
  Se7 Se 0.72985 0.84301 0.84316 1.00000
  Se8 Se 0.73003 0.84307 0.31381 1.00000
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