Nd5(SmDy3)2

Alexandria ALEX

Alex-ID: agm005662980 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Nd5(SmDy3)2

Alex-ID

agm005662980

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

877.17

Å³

Cell a

3.6171

Cell b

11.7528

Cell c

20.6339

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd5(SmDy3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.0992

eV/atom

Formation energy

0.0957

eV/atom

Corrected total energy

-119.3740

Raw total energy

-119.3740

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

31.8643

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Nd3Dy5 NdSm3Dy4 Nd

Computed at

2023-06-20 06:09:58.959045

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: agm005662980).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005662980
data_agm005662980
_cell_length_a     3.61709
_cell_length_b     11.75282
_cell_length_c     20.63385
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       877.16529
_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 0.30025 0.44946 1.00000
  Nd2 Nd 0.50000 0.69975 0.55054 1.00000
  Nd3 Nd 0.50000 0.80025 0.05054 1.00000
  Nd4 Nd 0.50000 0.19975 0.94946 1.00000
  Nd5 Nd 0.50000 0.58463 0.27526 1.00000
  Nd6 Nd 0.50000 0.41537 0.72474 1.00000
  Nd7 Nd 0.50000 0.08463 0.22474 1.00000
  Nd8 Nd 0.50000 0.91537 0.77526 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00000 0.32790 0.28670 1.00000
  Sm2 Sm 0.00000 0.67210 0.71330 1.00000
  Sm3 Sm 0.00000 0.82790 0.21330 1.00000
  Sm4 Sm 0.00000 0.17210 0.78670 1.00000
  Dy1 Dy 0.00000 0.07893 0.36735 1.00000
  Dy2 Dy 0.00000 0.92107 0.63265 1.00000
  Dy3 Dy 0.00000 0.57893 0.13265 1.00000
  Dy4 Dy 0.00000 0.42107 0.86735 1.00000
  Dy5 Dy 0.50000 0.32240 0.13412 1.00000
  Dy6 Dy 0.50000 0.67760 0.86588 1.00000
  Dy7 Dy 0.50000 0.82240 0.36588 1.00000
  Dy8 Dy 0.50000 0.17760 0.63412 1.00000
  Dy9 Dy 0.00000 0.56080 0.42062 1.00000
  Dy10 Dy 0.00000 0.43920 0.57938 1.00000
  Dy11 Dy 0.00000 0.06080 0.07938 1.00000
  Dy12 Dy 0.00000 0.93920 0.92062 1.00000

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