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NdSm2(DyAg2)3

Alexandria ALEX

Alex-ID: agm033701899 · Space group: Cmmm (#65)

Basic Information

Formula
NdSm2(DyAg2)3
Alex-ID
agm033701899
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
299.42
ų
Cell a
8.1750
Å
Cell b
8.1750
Å
Cell c
7.4793
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm2(DyAg2)3
Nd
1.00 · 8.3%
Sm
2.00 · 16.7%
Dy
3.00 · 25.0%
Ag
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0020
eV/atom
Formation energy
-0.2964
eV/atom
Corrected total energy
-48.6949
eV
Raw total energy
-48.6949
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
7.4917
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_176_spg12

Decomposition

Sm4DyAg5 SmDy4Ag5 NdDyAg2

Computed at

2024-11-03 07:29:17.766607

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: agm033701899).

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 agm033701899
data_agm033701899
_cell_length_a     8.17495
_cell_length_b     8.17495
_cell_length_c     7.47932
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19920
_cell_volume       299.42248
_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 0.70656 0.29344 0.00000 1.00000
  Sm1 Sm 0.37357 0.62643 0.00000 1.00000
  Sm2 Sm 0.03945 0.96055 0.00000 1.00000
  Dy1 Dy 0.04006 0.95994 0.50000 1.00000
  Dy2 Dy 0.37292 0.62708 0.50000 1.00000
  Dy3 Dy 0.70651 0.29349 0.50000 1.00000
  Ag1 Ag 0.53878 0.46122 0.73685 1.00000
  Ag2 Ag 0.20646 0.79354 0.26447 1.00000
  Ag3 Ag 0.87433 0.12567 0.26322 1.00000
  Ag4 Ag 0.87433 0.12567 0.73678 1.00000
  Ag5 Ag 0.20646 0.79354 0.73553 1.00000
  Ag6 Ag 0.53878 0.46122 0.26315 1.00000
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