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Nd4Sm4Er3

Alexandria ALEX

Alex-ID: agm009233286 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd4Sm4Er3
Alex-ID
agm009233286
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
370.78
ų
Cell a
18.0420
Å
Cell b
18.0420
Å
Cell c
3.5999
Å
α angle
90.00
°
β angle
90.00
°
γ angle
161.55
°

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
0.0465
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-51.1889
eV
Raw total energy
-51.1889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2024-05-14 18:41:31.169045

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: agm009233286).

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 agm009233286
data_agm009233286
_cell_length_a     18.04201
_cell_length_b     18.04201
_cell_length_c     3.59989
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.55365
_cell_volume       370.78147
_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 0.45562 0.54438 0.00000 1.00000
  Nd2 Nd 0.54438 0.45562 0.00000 1.00000
  Nd3 Nd 0.18765 0.81235 0.50000 1.00000
  Nd4 Nd 0.81235 0.18765 0.50000 1.00000
  Sm1 Sm 0.90336 0.09664 0.00000 1.00000
  Sm2 Sm 0.72019 0.27981 0.00000 1.00000
  Sm3 Sm 0.27981 0.72019 0.00000 1.00000
  Sm4 Sm 0.09664 0.90336 0.00000 1.00000
  Er1 Er 0.36892 0.63108 0.50000 1.00000
  Er2 Er 0.63108 0.36892 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
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