Nd5(Sm3Th)2

Alexandria ALEX

Alex-ID: agm005662933 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula

Nd5(Sm3Th)2

Alex-ID

agm005662933

Elements

Sites

Space group

Pbam (#55)

Crystal system

orthorhombic

Volume

904.26

Å³

Cell a

3.6369

Cell b

11.7050

Cell c

21.2414

α angle

90.00

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Nd5(Sm3Th)2

10.00 · 38.5%

12.00 · 46.2%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.1171

eV/atom

Formation energy

0.1152

eV/atom

Corrected total energy

-131.1011

Raw total energy

-131.1011

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

34.2280

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

Nd3Sm5 SmTh4 Nd

Computed at

2023-06-20 09:13:14.131840

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: agm005662933).

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 agm005662933
data_agm005662933
_cell_length_a     3.63695
_cell_length_b     11.70500
_cell_length_c     21.24138
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       904.25616
_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 0.30998 0.41970 1.00000
  Nd2 Nd 0.50000 0.69002 0.58030 1.00000
  Nd3 Nd 0.50000 0.80998 0.08030 1.00000
  Nd4 Nd 0.50000 0.19002 0.91970 1.00000
  Nd5 Nd 0.50000 0.56216 0.29383 1.00000
  Nd6 Nd 0.50000 0.43784 0.70617 1.00000
  Nd7 Nd 0.50000 0.06216 0.20617 1.00000
  Nd8 Nd 0.50000 0.93784 0.79383 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 0.06423 0.35269 1.00000
  Sm2 Sm 0.00000 0.93577 0.64731 1.00000
  Sm3 Sm 0.00000 0.56423 0.14731 1.00000
  Sm4 Sm 0.00000 0.43577 0.85269 1.00000
  Sm5 Sm 0.50000 0.31468 0.12465 1.00000
  Sm6 Sm 0.50000 0.68532 0.87535 1.00000
  Sm7 Sm 0.50000 0.81468 0.37535 1.00000
  Sm8 Sm 0.50000 0.18532 0.62465 1.00000
  Sm9 Sm 0.00000 0.58142 0.43774 1.00000
  Sm10 Sm 0.00000 0.41858 0.56226 1.00000
  Sm11 Sm 0.00000 0.08142 0.06226 1.00000
  Sm12 Sm 0.00000 0.91858 0.93774 1.00000
  Th1 Th 0.00000 0.30804 0.26551 1.00000
  Th2 Th 0.00000 0.69196 0.73449 1.00000
  Th3 Th 0.00000 0.80804 0.23449 1.00000
  Th4 Th 0.00000 0.19196 0.76551 1.00000

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