Navigation

HEAS Data Platform · Materials Science Database

Pr2Nd(YS2)3

Alexandria ALEX

Alex-ID: agm004600515 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Nd(YS2)3
Alex-ID
agm004600515
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.85
ų
Cell a
3.9686
Å
Cell b
8.1009
Å
Cell c
8.9886
Å
α angle
104.15
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd(YS2)3
Pr
2.00 · 16.7%
Nd
1.00 · 8.3%
Y
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-2.3463
eV/atom
Corrected total energy
-86.6498
eV
Raw total energy
-82.6690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.0850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

PrY4S5 Pr4YS5 PrNd2S3

Computed at

2022-06-30 05:07:45.427387

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: agm004600515).

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 agm004600515
data_agm004600515
_cell_length_a     3.96860
_cell_length_b     8.10093
_cell_length_c     8.98863
_cell_angle_alpha  104.15304
_cell_angle_beta   102.75349
_cell_angle_gamma  90.00000
_cell_volume       272.84895
_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
  Pr1 Pr 0.83327 0.66653 0.66655 1.00000
  Pr2 Pr 0.16673 0.33347 0.33345 1.00000
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.83303 0.16663 0.66606 1.00000
  Y3 Y 0.16697 0.83337 0.33394 1.00000
  S1 S 0.33027 0.92726 0.66053 1.00000
  S2 S 0.66273 0.59346 0.32546 1.00000
  S3 S 0.66973 0.07274 0.33947 1.00000
  S4 S 0.99602 0.25803 0.99204 1.00000
  S5 S 0.00398 0.74197 0.00796 1.00000
  S6 S 0.33727 0.40654 0.67454 1.00000
Get direct link