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Nd4Sm4Er3

Alexandria ALEX

Alex-ID: agm005704078 · Space group: Cmmm (#65)

Basic Information

Formula
Nd4Sm4Er3
Alex-ID
agm005704078
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
369.93
ų
Cell a
3.6191
Å
Cell b
5.7674
Å
Cell c
18.3213
Å
α angle
99.10
°
β angle
101.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm4Er3
Nd
4.00 · 36.4%
Sm
4.00 · 36.4%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0405
eV/atom
Corrected total energy
-51.2266
eV
Raw total energy
-51.2266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.8977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_105_spg12

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2023-07-02 01:24:53.295281

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: agm005704078).

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 agm005704078
data_agm005704078
_cell_length_a     3.61907
_cell_length_b     5.76738
_cell_length_c     18.32130
_cell_angle_alpha  99.09630
_cell_angle_beta   101.42592
_cell_angle_gamma  90.00423
_cell_volume       369.92541
_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 0.69252 0.09612 0.19221 1.00000
  Nd2 Nd 0.06076 0.28093 0.56145 1.00000
  Nd3 Nd 0.93926 0.71912 0.43858 1.00000
  Nd4 Nd 0.30744 0.90390 0.80777 1.00000
  Sm1 Sm 0.58879 0.54399 0.08852 1.00000
  Sm2 Sm 0.41116 0.45602 0.91145 1.00000
  Sm3 Sm 0.62244 0.81168 0.62310 1.00000
  Sm4 Sm 0.37756 0.18836 0.37692 1.00000
  Er1 Er 0.26104 0.63024 0.26072 1.00000
  Er2 Er 0.73892 0.36978 0.73927 1.00000
  Er3 Er 0.99997 0.00001 0.99999 1.00000
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