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Nd2SmEr4Sc

Alexandria ALEX

Alex-ID: agm004862890 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd2SmEr4Sc
Alex-ID
agm004862890
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
250.16
ų
Cell a
5.0124
Å
Cell b
5.0133
Å
Cell c
11.1456
Å
α angle
63.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmEr4Sc
Nd
2.00 · 25.0%
Sm
1.00 · 12.5%
Er
4.00 · 50.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
0.0380
eV/atom
Corrected total energy
-38.5473
eV
Raw total energy
-38.5473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
11.9593
Total magnetisation
0.0067
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

Nd2SmEr6 Nd(SmEr3)2 SmErSc6 Nd

Computed at

2023-01-29 04:33:41.425873

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: agm004862890).

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 agm004862890
data_agm004862890
_cell_length_a     5.01240
_cell_length_b     5.01328
_cell_length_c     11.14556
_cell_angle_alpha  63.27730
_cell_angle_beta   89.99978
_cell_angle_gamma  89.99979
_cell_volume       250.15796
_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 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 1.00000 1.00000
  Er1 Er 0.00000 0.75592 0.74415 1.00000
  Er2 Er 1.00000 0.24408 0.25585 1.00000
  Er3 Er 0.50000 0.74428 0.25573 1.00000
  Er4 Er 0.50000 0.25572 0.74427 1.00000
  Sc1 Sc 0.00000 0.49999 0.50000 1.00000
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