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Nd4Sm2Dy5

Alexandria ALEX

Alex-ID: agm005647288 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Sm2Dy5
Alex-ID
agm005647288
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.14
ų
Cell a
5.7132
Å
Cell b
6.6703
Å
Cell c
10.0750
Å
α angle
90.94
°
β angle
106.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm2Dy5
Nd
4.00 · 36.4%
Sm
2.00 · 18.2%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1113
eV/atom
Formation energy
0.1077
eV/atom
Corrected total energy
-50.3701
eV
Raw total energy
-50.3701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_218_spg12

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-06-22 06:17:28.853087

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: agm005647288).

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 agm005647288
data_agm005647288
_cell_length_a     5.71321
_cell_length_b     6.67032
_cell_length_c     10.07497
_cell_angle_alpha  90.94300
_cell_angle_beta   106.47124
_cell_angle_gamma  90.00008
_cell_volume       368.13555
_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 0.30471 0.92281 0.60943 1.00000
  Nd2 Nd 0.97921 0.71532 0.95843 1.00000
  Nd3 Nd 0.69529 0.07719 0.39057 1.00000
  Nd4 Nd 0.02079 0.28468 0.04157 1.00000
  Sm1 Sm 0.40210 0.44706 0.80421 1.00000
  Sm2 Sm 0.59790 0.55294 0.19579 1.00000
  Dy1 Dy 0.79082 0.59927 0.58165 1.00000
  Dy2 Dy 0.20918 0.40073 0.41835 1.00000
  Dy3 Dy 0.86923 0.10726 0.73846 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.13077 0.89274 0.26154 1.00000
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