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Nd5As4Se

Alexandria ALEX

Alex-ID: agm006091997 · Space group: Immm (#71)

Basic Information

Formula
Nd5As4Se
Alex-ID
agm006091997
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
274.83
ų
Cell a
4.2676
Å
Cell b
6.0295
Å
Cell c
11.3013
Å
α angle
105.47
°
β angle
100.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5As4Se
Nd
5.00 · 50.0%
As
4.00 · 40.0%
Se
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.6162
eV/atom
Corrected total energy
-62.1127
eV
Raw total energy
-62.1127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9282
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Nd6As5Se Nd4As3Se

Computed at

2023-10-10 16:40:40

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: agm006091997).

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 agm006091997
data_agm006091997
_cell_length_a     4.26757
_cell_length_b     6.02953
_cell_length_c     11.30127
_cell_angle_alpha  105.47176
_cell_angle_beta   100.88330
_cell_angle_gamma  90.00000
_cell_volume       274.82890
_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 0.60413 0.10413 0.20826 1.00000
  Nd2 Nd 0.80030 0.30030 0.60060 1.00000
  Nd3 Nd 0.19970 0.69970 0.39940 1.00000
  Nd4 Nd 0.00000 0.50000 0.00000 1.00000
  Nd5 Nd 0.39587 0.89587 0.79174 1.00000
  As1 As 0.40098 0.40098 0.80196 1.00000
  As2 As 0.80013 0.80013 0.60027 1.00000
  As3 As 0.19987 0.19987 0.39973 1.00000
  As4 As 0.59902 0.59902 0.19804 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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