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NdSmEr4

Alexandria ALEX

Alex-ID: agm005750129 · Space group: C2/m (#12)

Basic Information

Formula
NdSmEr4
Alex-ID
agm005750129
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
190.52
ų
Cell a
5.0086
Å
Cell b
7.9541
Å
Cell c
11.2572
Å
α angle
148.07
°
β angle
89.98
°
γ angle
108.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSmEr4
Nd
1.00 · 16.7%
Sm
1.00 · 16.7%
Er
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
0.0234
eV/atom
Corrected total energy
-27.6071
eV
Raw total energy
-27.6071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
8.0489
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

Nd2SmEr6 Nd(SmEr3)2

Computed at

2023-07-30 20:00:28.391558

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: agm005750129).

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 agm005750129
data_agm005750129
_cell_length_a     5.00860
_cell_length_b     7.95409
_cell_length_c     11.25722
_cell_angle_alpha  148.07377
_cell_angle_beta   89.97807
_cell_angle_gamma  108.37633
_cell_volume       190.52285
_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 0.49994 0.99995 0.49996 1.00000
  Sm1 Sm 0.00002 0.00001 0.00002 1.00000
  Er1 Er 0.83340 0.66723 0.50169 1.00000
  Er2 Er 0.16659 0.33272 0.49828 1.00000
  Er3 Er 0.33393 0.66847 0.00170 1.00000
  Er4 Er 0.66604 0.33152 0.99829 1.00000
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