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Nd3(Sm4Er)2

Alexandria ALEX

Alex-ID: agm010228946 · Space group: P-1 (#2)

Basic Information

Formula
Nd3(Sm4Er)2
Alex-ID
agm010228946
Elements
3
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
436.41
ų
Cell a
6.2701
Å
Cell b
8.1009
Å
Cell c
9.5782
Å
α angle
65.01
°
β angle
83.74
°
γ angle
82.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(Sm4Er)2
Nd
3.00 · 23.1%
Sm
8.00 · 61.5%
Er
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0197
eV/atom
Corrected total energy
-60.9751
eV
Raw total energy
-60.9751
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0746
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

A2B3C8_538_spg2

Decomposition

Nd3Sm5 NdSm5 Nd(SmEr3)2

Computed at

2024-05-14 18:03:19.684726

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: agm010228946).

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 agm010228946
data_agm010228946
_cell_length_a     6.27010
_cell_length_b     8.10094
_cell_length_c     9.57816
_cell_angle_alpha  65.00807
_cell_angle_beta   83.74397
_cell_angle_gamma  82.51884
_cell_volume       436.41454
_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 0.00000 0.50000 1.00000
  Nd2 Nd 0.88387 0.23219 0.96149 1.00000
  Nd3 Nd 0.11613 0.76781 0.03851 1.00000
  Sm1 Sm 0.34467 0.30805 0.11700 1.00000
  Sm2 Sm 0.65533 0.69195 0.88300 1.00000
  Sm3 Sm 0.80648 0.38582 0.27128 1.00000
  Sm4 Sm 0.19352 0.61418 0.72872 1.00000
  Sm5 Sm 0.03660 0.92005 0.34763 1.00000
  Sm6 Sm 0.57500 0.84384 0.19448 1.00000
  Sm7 Sm 0.42500 0.15616 0.80552 1.00000
  Sm8 Sm 0.96340 0.07995 0.65237 1.00000
  Er1 Er 0.26880 0.46228 0.42457 1.00000
  Er2 Er 0.73120 0.53772 0.57543 1.00000
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