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NaNd3(YSe3)2

Alexandria ALEX

Alex-ID: agm004599720 · Space group: C2/m (#12)

Basic Information

Formula
NaNd3(YSe3)2
Alex-ID
agm004599720
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.58
ų
Cell a
7.2029
Å
Cell b
7.2029
Å
Cell c
7.2834
Å
α angle
99.51
°
β angle
99.51
°
γ angle
120.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNd3(YSe3)2
Na
1.00 · 8.3%
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.7730
eV/atom
Corrected total energy
-70.7817
eV
Raw total energy
-70.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
5.1582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Nd4YSe5 NaYSe2 NaNd2(YSe2)3

Computed at

2022-06-28 01:57:10.836524

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: agm004599720).

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 agm004599720
data_agm004599720
_cell_length_a     7.20288
_cell_length_b     7.20288
_cell_length_c     7.28339
_cell_angle_alpha  99.50731
_cell_angle_beta   99.50731
_cell_angle_gamma  120.07921
_cell_volume       308.58411
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.16253 0.83747 0.50000 1.00000
  Nd2 Nd 0.83747 0.16253 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.33436 0.66564 0.00000 1.00000
  Y2 Y 0.66564 0.33436 0.00000 1.00000
  Se1 Se 0.92038 0.58459 0.75961 1.00000
  Se2 Se 0.74449 0.74449 0.23420 1.00000
  Se3 Se 0.07962 0.41541 0.24039 1.00000
  Se4 Se 0.58459 0.92038 0.75961 1.00000
  Se5 Se 0.25551 0.25551 0.76580 1.00000
  Se6 Se 0.41541 0.07962 0.24039 1.00000
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