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NdSm(YSe2)2

Alexandria ALEX

Alex-ID: agm035926552 · Space group: Imma (#74)

Basic Information

Formula
NdSm(YSe2)2
Alex-ID
agm035926552
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
403.10
ų
Cell a
8.2918
Å
Cell b
8.2918
Å
Cell c
8.2918
Å
α angle
120.11
°
β angle
119.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm(YSe2)2
Nd
2.00 · 12.5%
Sm
2.00 · 12.5%
Y
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.7902
eV/atom
Corrected total energy
-101.4126
eV
Raw total energy
-101.4126
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
10.5087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_760_spg74

Decomposition

NdY4Se5 Sm2Y3Se5 Nd4YSe5

Computed at

2025-02-12 22:53:10

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: agm035926552).

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 agm035926552
data_agm035926552
_cell_length_a     8.29176
_cell_length_b     8.29176
_cell_length_c     8.29176
_cell_angle_alpha  120.10870
_cell_angle_beta   119.89422
_cell_angle_gamma  89.99758
_cell_volume       403.10115
_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 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.50000 0.50000 1.00000
  Sm2 Sm 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.25450 0.24893 0.49443 1.00000
  Se2 Se 0.25450 0.76007 0.00557 1.00000
  Se3 Se 0.74550 0.23993 0.99443 1.00000
  Se4 Se 0.74550 0.75107 0.50557 1.00000
  Se5 Se 0.73817 0.24722 0.49095 1.00000
  Se6 Se 0.25627 0.24722 0.00905 1.00000
  Se7 Se 0.74373 0.75278 0.99095 1.00000
  Se8 Se 0.26183 0.75278 0.50905 1.00000
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