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Nd2Y3ThSe6

Alexandria ALEX

Alex-ID: agm004600007 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y3ThSe6
Alex-ID
agm004600007
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.48
ų
Cell a
4.1232
Å
Cell b
8.3808
Å
Cell c
9.3476
Å
α angle
104.52
°
β angle
102.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y3ThSe6
Nd
2.00 · 16.7%
Y
3.00 · 25.0%
Th
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-1.7421
eV/atom
Corrected total energy
-78.2050
eV
Raw total energy
-78.2050
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdY4Se5 Nd4YSe5 YTh4Se5

Computed at

2022-06-29 14:35:18.910845

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: agm004600007).

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 agm004600007
data_agm004600007
_cell_length_a     4.12318
_cell_length_b     8.38075
_cell_length_c     9.34760
_cell_angle_alpha  104.51501
_cell_angle_beta   102.74120
_cell_angle_gamma  90.00000
_cell_volume       304.47688
_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 0.83619 0.67197 0.67238 1.00000
  Nd2 Nd 0.16381 0.32803 0.32762 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83344 0.16575 0.66688 1.00000
  Y3 Y 0.16656 0.83425 0.33312 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.32998 0.92514 0.65996 1.00000
  Se2 Se 0.66525 0.59025 0.33050 1.00000
  Se3 Se 0.67002 0.07486 0.34004 1.00000
  Se4 Se 0.99577 0.25754 0.99154 1.00000
  Se5 Se 0.00423 0.74246 0.00846 1.00000
  Se6 Se 0.33475 0.40975 0.66950 1.00000
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