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Nd4SmEr3

Alexandria ALEX

Alex-ID: agm013673930 · Space group: C2/m (#12)

Basic Information

Formula
Nd4SmEr3
Alex-ID
agm013673930
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.55
ų
Cell a
12.2276
Å
Cell b
12.2276
Å
Cell c
6.2577
Å
α angle
75.05
°
β angle
104.95
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmEr3
Nd
4.00 · 50.0%
Sm
1.00 · 12.5%
Er
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
0.0027
eV/atom
Corrected total energy
-37.4799
eV
Raw total energy
-37.4799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0314
eV
DOS at Fermi level
9.4115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_418_spg12

Decomposition

Nd(SmEr3)2 Nd

Computed at

2025-07-01 07:22:06

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: agm013673930).

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 agm013673930
data_agm013673930
_cell_length_a     12.22758
_cell_length_b     12.22758
_cell_length_c     6.25774
_cell_angle_alpha  75.05451
_cell_angle_beta   104.94549
_cell_angle_gamma  162.90228
_cell_volume       265.55421
_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 0.87597 0.12403 0.21319 1.00000
  Nd2 Nd 0.12403 0.87597 0.78681 1.00000
  Nd3 Nd 0.75129 0.24871 0.74863 1.00000
  Nd4 Nd 0.24871 0.75129 0.25137 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Er2 Er 0.62354 0.37646 0.28861 1.00000
  Er3 Er 0.37646 0.62354 0.71139 1.00000
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