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Nd2Y(TmS2)3

Alexandria ALEX

Alex-ID: agm004600523 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y(TmS2)3
Alex-ID
agm004600523
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.09
ų
Cell a
3.8949
Å
Cell b
7.9551
Å
Cell c
8.8243
Å
α angle
104.21
°
β angle
102.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y(TmS2)3
Nd
2.00 · 16.7%
Y
1.00 · 8.3%
Tm
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-2.3082
eV/atom
Corrected total energy
-81.8853
eV
Raw total energy
-77.9046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0512
eV
DOS at Fermi level
4.7611
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Y4TmS5 NdTmS2 NdTm4S5

Computed at

2022-06-30 05:21:07.576898

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: agm004600523).

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 agm004600523
data_agm004600523
_cell_length_a     3.89487
_cell_length_b     7.95510
_cell_length_c     8.82434
_cell_angle_alpha  104.21016
_cell_angle_beta   102.74951
_cell_angle_gamma  90.00000
_cell_volume       258.08860
_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 0.83248 0.66498 0.66496 1.00000
  Nd2 Nd 0.16752 0.33502 0.33504 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.83156 0.16679 0.66312 1.00000
  Tm3 Tm 0.16844 0.83321 0.33688 1.00000
  S1 S 0.33246 0.93090 0.66491 1.00000
  S2 S 0.66145 0.59548 0.32290 1.00000
  S3 S 0.66754 0.06910 0.33509 1.00000
  S4 S 0.99488 0.25275 0.98976 1.00000
  S5 S 0.00512 0.74725 0.01024 1.00000
  S6 S 0.33855 0.40452 0.67710 1.00000
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