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Nd3Sm8Er3

Alexandria ALEX

Alex-ID: agm005692099 · Space group: Immm (#71)

Basic Information

Formula
Nd3Sm8Er3
Alex-ID
agm005692099
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
473.76
ų
Cell a
9.7755
Å
Cell b
9.7755
Å
Cell c
9.7755
Å
α angle
145.98
°
β angle
78.12
°
γ angle
112.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm8Er3
Nd
3.00 · 21.4%
Sm
8.00 · 57.1%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
0.1054
eV/atom
Corrected total energy
-64.3188
eV
Raw total energy
-64.3188
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
20.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_31_spg71

Decomposition

Nd3Sm5 NdSm5 Nd(SmEr3)2

Computed at

2023-07-01 11:05:18.101180

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: agm005692099).

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 agm005692099
data_agm005692099
_cell_length_a     9.77552
_cell_length_b     9.77552
_cell_length_c     9.77552
_cell_angle_alpha  145.97696
_cell_angle_beta   78.12411
_cell_angle_gamma  112.14673
_cell_volume       473.75994
_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 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.81945 0.00000 0.81945 1.00000
  Nd3 Nd 0.18055 0.00000 0.18055 1.00000
  Sm1 Sm 0.11990 0.34077 0.77913 1.00000
  Sm2 Sm 0.88010 0.65923 0.22087 1.00000
  Sm3 Sm 0.56164 0.34077 0.22087 1.00000
  Sm4 Sm 0.43836 0.65923 0.77913 1.00000
  Sm5 Sm 0.76360 0.16079 0.60281 1.00000
  Sm6 Sm 0.23640 0.83921 0.39719 1.00000
  Sm7 Sm 0.55799 0.16079 0.39719 1.00000
  Sm8 Sm 0.44201 0.83921 0.60281 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.20242 0.20242 0.00000 1.00000
  Er3 Er 0.79758 0.79758 0.00000 1.00000
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