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Nd3(Sm4Er)2

Alexandria ALEX

Alex-ID: agm005608746 · Space group: C2/m (#12)

Basic Information

Formula
Nd3(Sm4Er)2
Alex-ID
agm005608746
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
442.81
ų
Cell a
6.2148
Å
Cell b
8.8491
Å
Cell c
8.8491
Å
α angle
83.53
°
β angle
72.56
°
γ angle
72.56
°

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
0.1638
eV/atom
Formation energy
0.1620
eV/atom
Corrected total energy
-59.1255
eV
Raw total energy
-59.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5209
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C8_185_spg12

Decomposition

Nd3Sm5 NdSm5 Nd(SmEr3)2

Computed at

2023-06-16 02:38:52.248429

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: agm005608746).

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 agm005608746
data_agm005608746
_cell_length_a     6.21484
_cell_length_b     8.84906
_cell_length_c     8.84906
_cell_angle_alpha  83.53364
_cell_angle_beta   72.55986
_cell_angle_gamma  72.55985
_cell_volume       442.80513
_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 0.00000 1.00000
  Nd2 Nd 0.00000 0.24197 0.75803 1.00000
  Nd3 Nd 1.00000 0.75803 0.24197 1.00000
  Sm1 Sm 0.21626 0.55432 0.55432 1.00000
  Sm2 Sm 0.78374 0.44568 0.44568 1.00000
  Sm3 Sm 0.94977 0.15671 0.15671 1.00000
  Sm4 Sm 0.05023 0.84329 0.84329 1.00000
  Sm5 Sm 0.67332 0.56953 0.08392 1.00000
  Sm6 Sm 0.67332 0.08392 0.56953 1.00000
  Sm7 Sm 0.32668 0.91608 0.43047 1.00000
  Sm8 Sm 0.32668 0.43047 0.91608 1.00000
  Er1 Er 0.35541 0.28766 0.28766 1.00000
  Er2 Er 0.64459 0.71234 0.71234 1.00000
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