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NdSm7Er3

Alexandria ALEX

Alex-ID: agm005964563 · Space group: P-1 (#2)

Basic Information

Formula
NdSm7Er3
Alex-ID
agm005964563
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
370.36
ų
Cell a
6.7290
Å
Cell b
8.7110
Å
Cell c
6.5432
Å
α angle
81.04
°
β angle
95.72
°
γ angle
80.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSm7Er3
Nd
1.00 · 9.1%
Sm
7.00 · 63.6%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1366
eV/atom
Corrected total energy
-50.0235
eV
Raw total energy
-50.0235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6489
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

NdSm5 Nd(SmEr3)2 Sm

Computed at

2023-08-12 05:15:44.383383

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: agm005964563).

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 agm005964563
data_agm005964563
_cell_length_a     6.72899
_cell_length_b     8.71097
_cell_length_c     6.54320
_cell_angle_alpha  81.04265
_cell_angle_beta   95.72155
_cell_angle_gamma  80.33995
_cell_volume       370.35663
_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 0.50000 0.50000 1.00000
  Sm1 Sm 0.77761 0.21069 0.27767 1.00000
  Sm2 Sm 0.71021 0.85939 0.55337 1.00000
  Sm3 Sm 0.26075 0.41278 0.01503 1.00000
  Sm4 Sm 0.73925 0.58722 0.98497 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.28979 0.14061 0.44663 1.00000
  Sm7 Sm 0.22239 0.78931 0.72233 1.00000
  Er1 Er 0.06708 0.83877 0.19017 1.00000
  Er2 Er 0.50000 0.00000 0.00000 1.00000
  Er3 Er 0.93292 0.16123 0.80983 1.00000
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