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Nd2Sm5Er3

Alexandria ALEX

Alex-ID: agm005598293 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Sm5Er3
Alex-ID
agm005598293
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
679.27
ų
Cell a
9.5634
Å
Cell b
9.6249
Å
Cell c
11.1964
Å
α angle
125.76
°
β angle
125.64
°
γ angle
68.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm5Er3
Nd
4.00 · 20.0%
Sm
10.00 · 50.0%
Er
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1958
eV/atom
Formation energy
0.1928
eV/atom
Corrected total energy
-89.8453
eV
Raw total energy
-89.8453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
35.8070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Nd3Sm5 NdSm5 Nd(SmEr3)2

Computed at

2023-06-25 03:03:51.431801

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: agm005598293).

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 agm005598293
data_agm005598293
_cell_length_a     9.56341
_cell_length_b     9.62494
_cell_length_c     11.19641
_cell_angle_alpha  125.76342
_cell_angle_beta   125.63974
_cell_angle_gamma  68.77463
_cell_volume       679.26989
_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 0.78440 0.01834 0.75291 1.00000
  Nd2 Nd 0.21560 0.98166 0.24709 1.00000
  Nd3 Nd 0.46851 0.73457 0.75291 1.00000
  Nd4 Nd 0.53149 0.26543 0.24709 1.00000
  Sm1 Sm 0.28206 0.53206 0.06413 1.00000
  Sm2 Sm 0.71794 0.46794 0.93587 1.00000
  Sm3 Sm 0.01875 0.76875 0.53751 1.00000
  Sm4 Sm 0.52094 0.27094 0.54188 1.00000
  Sm5 Sm 0.98125 0.23125 0.46249 1.00000
  Sm6 Sm 0.47906 0.72906 0.45812 1.00000
  Sm7 Sm 0.87017 0.61508 0.76849 1.00000
  Sm8 Sm 0.12983 0.38492 0.23151 1.00000
  Sm9 Sm 0.39832 0.15341 0.76849 1.00000
  Sm10 Sm 0.60168 0.84659 0.23151 1.00000
  Er1 Er 0.22559 0.97559 0.95118 1.00000
  Er2 Er 0.77441 0.02441 0.04882 1.00000
  Er3 Er 0.73212 0.46066 0.23836 1.00000
  Er4 Er 0.26788 0.53934 0.76164 1.00000
  Er5 Er 0.00624 0.77770 0.23836 1.00000
  Er6 Er 0.99376 0.22230 0.76164 1.00000
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