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Nd5AsSe4

Alexandria ALEX

Alex-ID: agm006092004 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd5AsSe4
Alex-ID
agm006092004
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
269.60
ų
Cell a
4.2389
Å
Cell b
4.2389
Å
Cell c
15.3006
Å
α angle
97.96
°
β angle
97.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AsSe4
Nd
5.00 · 50.0%
As
1.00 · 10.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-1.7917
eV/atom
Corrected total energy
-60.3910
eV
Raw total energy
-60.3910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_28_spg139

Decomposition

Nd6AsSe5 Nd4AsSe3

Computed at

2023-10-10 17:08:45

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: agm006092004).

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 agm006092004
data_agm006092004
_cell_length_a     4.23894
_cell_length_b     4.23894
_cell_length_c     15.30055
_cell_angle_alpha  97.96235
_cell_angle_beta   97.96235
_cell_angle_gamma  90.00001
_cell_volume       269.60211
_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 0.09776 0.09776 0.19553 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Nd3 Nd 0.90224 0.90224 0.80447 1.00000
  Nd4 Nd 0.29829 0.29829 0.59658 1.00000
  Nd5 Nd 0.70171 0.70171 0.40342 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.39916 0.39916 0.79832 1.00000
  Se2 Se 0.80125 0.80125 0.60249 1.00000
  Se3 Se 0.19875 0.19875 0.39751 1.00000
  Se4 Se 0.60084 0.60084 0.20168 1.00000
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