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Nd3ScSe4

Alexandria ALEX

Alex-ID: agm003558751 · Space group: Cmmm (#65)

Basic Information

Formula
Nd3ScSe4
Alex-ID
agm003558751
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
202.37
ų
Cell a
4.0961
Å
Cell b
7.2245
Å
Cell c
7.2245
Å
α angle
108.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ScSe4
Nd
3.00 · 37.5%
Sc
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0345
eV/atom
Formation energy
-1.7422
eV/atom
Corrected total energy
-48.5486
eV
Raw total energy
-48.5486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
4.8437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_8_spg65

Decomposition

ScSe NdSe

Computed at

2022-03-23 01:24:34.057186

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: agm003558751).

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 agm003558751
data_agm003558751
_cell_length_a     4.09607
_cell_length_b     7.22450
_cell_length_c     7.22450
_cell_angle_alpha  108.80971
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.37032
_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 0.00000 0.00000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.23018 0.23018 1.00000
  Se2 Se 0.50000 0.76019 0.23981 1.00000
  Se3 Se 0.00000 0.76982 0.76982 1.00000
  Se4 Se 0.50000 0.23981 0.76019 1.00000
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