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Nd3Sm3Er4

Alexandria ALEX

Alex-ID: agm005689316 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Sm3Er4
Alex-ID
agm005689316
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
336.46
ų
Cell a
3.6724
Å
Cell b
9.5719
Å
Cell c
9.5719
Å
α angle
90.08
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3Er4
Nd
3.00 · 30.0%
Sm
3.00 · 30.0%
Er
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0988
eV/atom
Formation energy
0.0952
eV/atom
Corrected total energy
-45.7875
eV
Raw total energy
-45.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
9.2331
Total magnetisation
0.0024
μB

Additional Information

Prototype ID

A3B3C4_22_spg38

Decomposition

Nd3Sm5 Nd(SmEr3)2 Nd

Computed at

2023-06-29 08:46:51.835404

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: agm005689316).

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 agm005689316
data_agm005689316
_cell_length_a     3.67236
_cell_length_b     9.57188
_cell_length_c     9.57188
_cell_angle_alpha  90.07533
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       336.46460
_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 0.82534 0.17466 1.00000
  Nd2 Nd 0.50000 0.32477 0.32517 1.00000
  Nd3 Nd 0.50000 0.67483 0.67523 1.00000
  Sm1 Sm 0.00000 0.49830 0.99919 1.00000
  Sm2 Sm 0.00000 0.00081 0.50170 1.00000
  Sm3 Sm 0.50000 0.17487 0.82513 1.00000
  Er1 Er 0.00000 0.62277 0.37723 1.00000
  Er2 Er 0.00000 0.37661 0.62339 1.00000
  Er3 Er 0.00000 0.87833 0.87664 1.00000
  Er4 Er 0.00000 0.12336 0.12167 1.00000
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