Navigation

HEAS Data Platform · Materials Science Database

NdY2(AgSe2)3

Alexandria ALEX

Alex-ID: agm004599604 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(AgSe2)3
Alex-ID
agm004599604
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.82
ų
Cell a
4.2506
Å
Cell b
9.9056
Å
Cell c
8.4017
Å
α angle
104.97
°
β angle
104.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(AgSe2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Ag
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0438
eV/atom
Formation energy
-1.1802
eV/atom
Corrected total energy
-61.3588
eV
Raw total energy
-61.3588
eV

Electronic Structure

Indirect band gap
1.8102
eV
Direct band gap
1.8797
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

Nd10Se19 Ag2Se YAgSe2 Ag

Computed at

2022-06-29 14:44:00.921548

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: agm004599604).

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 agm004599604
data_agm004599604
_cell_length_a     4.25057
_cell_length_b     9.90557
_cell_length_c     8.40173
_cell_angle_alpha  104.96969
_cell_angle_beta   104.65264
_cell_angle_gamma  90.00000
_cell_volume       329.82078
_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 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.83613 0.66263 0.67225 1.00000
  Y2 Y 0.16387 0.33737 0.32775 1.00000
  Ag1 Ag 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.82776 0.04265 0.65552 1.00000
  Ag3 Ag 0.17224 0.95735 0.34448 1.00000
  Se1 Se 0.31094 0.85398 0.62187 1.00000
  Se2 Se 0.65793 0.52659 0.31586 1.00000
  Se3 Se 0.68906 0.14602 0.37813 1.00000
  Se4 Se 0.98660 0.20464 0.97320 1.00000
  Se5 Se 0.01340 0.79536 0.02680 1.00000
  Se6 Se 0.34207 0.47341 0.68414 1.00000
Get direct link