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Nd2SmEr5

Alexandria ALEX

Alex-ID: agm014690136 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Nd2SmEr5
Alex-ID
agm014690136
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,020.47
ų
Cell a
7.1553
Å
Cell b
11.5187
Å
Cell c
12.3815
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmEr5
Nd
8.00 · 25.0%
Sm
4.00 · 12.5%
Er
20.00 · 62.5%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
0.0040
eV/atom
Corrected total energy
-148.2022
eV
Raw total energy
-148.2022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
42.6073
Total magnetisation
0.0026
μB

Additional Information

Prototype ID

AB2C5_2174_spg14

Decomposition

Nd2SmEr6 Nd(SmEr3)2 Nd

Computed at

2025-01-18 14:17:34

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: agm014690136).

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 agm014690136
data_agm014690136
_cell_length_a     7.15528
_cell_length_b     11.51868
_cell_length_c     12.38148
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1020.47433
_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 0.00083 0.75207 1.00000
  Nd2 Nd 0.00000 0.99917 0.24793 1.00000
  Nd3 Nd 0.00000 0.49917 0.25207 1.00000
  Nd4 Nd 0.00000 0.50083 0.74793 1.00000
  Nd5 Nd 0.74950 0.00000 0.50000 1.00000
  Nd6 Nd 0.25050 0.50000 0.00000 1.00000
  Nd7 Nd 0.25050 0.00000 0.50000 1.00000
  Nd8 Nd 0.74950 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50065 0.74778 1.00000
  Sm2 Sm 0.50000 0.49935 0.25222 1.00000
  Sm3 Sm 0.50000 0.99935 0.24778 1.00000
  Sm4 Sm 0.50000 0.00065 0.75222 1.00000
  Er1 Er 0.74940 0.25082 0.66645 1.00000
  Er2 Er 0.74940 0.74918 0.33355 1.00000
  Er3 Er 0.25060 0.24918 0.16645 1.00000
  Er4 Er 0.25060 0.75082 0.83355 1.00000
  Er5 Er 0.25060 0.74918 0.33355 1.00000
  Er6 Er 0.25060 0.25082 0.66645 1.00000
  Er7 Er 0.74940 0.75082 0.83355 1.00000
  Er8 Er 0.74940 0.24918 0.16645 1.00000
  Er9 Er 0.50000 0.24871 0.91641 1.00000
  Er10 Er 0.50000 0.75129 0.08359 1.00000
  Er11 Er 0.50000 0.25129 0.41641 1.00000
  Er12 Er 0.50000 0.74871 0.58359 1.00000
  Er13 Er 0.00000 0.24886 0.91669 1.00000
  Er14 Er 0.00000 0.75114 0.08331 1.00000
  Er15 Er 0.00000 0.25114 0.41669 1.00000
  Er16 Er 0.00000 0.74886 0.58331 1.00000
  Er17 Er 0.74961 0.00000 0.00000 1.00000
  Er18 Er 0.25039 0.50000 0.50000 1.00000
  Er19 Er 0.25039 0.00000 0.00000 1.00000
  Er20 Er 0.74961 0.50000 0.50000 1.00000
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