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Nd4Sm2TmSc

Alexandria ALEX

Alex-ID: agm004862883 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Nd4Sm2TmSc
Alex-ID
agm004862883
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
261.70
ų
Cell a
5.1214
Å
Cell b
5.0988
Å
Cell c
11.2472
Å
α angle
63.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm2TmSc
Nd
4.00 · 50.0%
Sm
2.00 · 25.0%
Tm
1.00 · 12.5%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0357
eV/atom
Formation energy
0.0326
eV/atom
Corrected total energy
-39.0790
eV
Raw total energy
-39.0790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.1078
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd3Sm5 Nd6SmTm2 Nd Sc

Computed at

2022-07-20 04:50:41.811749

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: agm004862883).

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 agm004862883
data_agm004862883
_cell_length_a     5.12142
_cell_length_b     5.09880
_cell_length_c     11.24718
_cell_angle_alpha  63.00595
_cell_angle_beta   89.99962
_cell_angle_gamma  89.99965
_cell_volume       261.70112
_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 0.00000 0.75473 0.74569 1.00000
  Nd2 Nd 1.00000 0.24528 0.25431 1.00000
  Nd3 Nd 0.50000 0.74655 0.25335 1.00000
  Nd4 Nd 0.50000 0.25345 0.74665 1.00000
  Sm1 Sm 0.00000 0.00000 1.00000 1.00000
  Sm2 Sm 0.50000 0.00000 0.50000 1.00000
  Tm1 Tm 0.50000 0.50000 1.00000 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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