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Nd3(SbSe)2

Alexandria ALEX

Alex-ID: agm003308533 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(SbSe)2
Alex-ID
agm003308533
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.36
ų
Cell a
4.4079
Å
Cell b
8.0180
Å
Cell c
8.4865
Å
α angle
119.79
°
β angle
105.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(SbSe)2
Nd
3.00 · 42.9%
Sb
2.00 · 28.6%
Se
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-1.2458
eV/atom
Corrected total energy
-38.2638
eV
Raw total energy
-38.2638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_466_spg12

Decomposition

NdSbSe NdSb Nd2Se3

Computed at

2022-02-03 22:42:16.164514

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: agm003308533).

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 agm003308533
data_agm003308533
_cell_length_a     4.40794
_cell_length_b     8.01795
_cell_length_c     8.48653
_cell_angle_alpha  119.79295
_cell_angle_beta   105.05240
_cell_angle_gamma  90.00000
_cell_volume       248.36430
_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 0.50000 0.00000 1.00000
  Nd2 Nd 0.28450 0.75557 0.56900 1.00000
  Nd3 Nd 0.71550 0.24443 0.43100 1.00000
  Sb1 Sb 0.64301 0.78861 0.28602 1.00000
  Sb2 Sb 0.35699 0.21139 0.71398 1.00000
  Se1 Se 0.87213 0.66641 0.74426 1.00000
  Se2 Se 0.12787 0.33359 0.25574 1.00000
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