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Nd2(ErIn)5

Alexandria ALEX

Alex-ID: agm003374705 · Space group: C2/m (#12)

Basic Information

Formula
Nd2(ErIn)5
Alex-ID
agm003374705
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
343.99
ų
Cell a
5.0594
Å
Cell b
6.5693
Å
Cell c
11.8552
Å
α angle
107.41
°
β angle
90.00
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(ErIn)5
Nd
2.00 · 16.7%
Er
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1243
eV/atom
Formation energy
-0.2838
eV/atom
Corrected total energy
-49.6134
eV
Raw total energy
-49.6134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
13.0404
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Er3In2 Er2In NdIn

Computed at

2022-02-08 18:57:40.854598

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: agm003374705).

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 agm003374705
data_agm003374705
_cell_length_a     5.05936
_cell_length_b     6.56927
_cell_length_c     11.85521
_cell_angle_alpha  107.41490
_cell_angle_beta   90.00000
_cell_angle_gamma  112.64856
_cell_volume       343.98524
_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 0.07487 0.14973 0.75650 1.00000
  Nd2 Nd 0.92513 0.85027 0.24350 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.65114 0.30227 0.00356 1.00000
  Er3 Er 0.62950 0.25899 0.27906 1.00000
  Er4 Er 0.37050 0.74101 0.72094 1.00000
  Er5 Er 0.34886 0.69773 0.99644 1.00000
  In1 In 0.16883 0.33766 0.46858 1.00000
  In2 In 0.75122 0.50245 0.78548 1.00000
  In3 In 0.24878 0.49755 0.21452 1.00000
  In4 In 0.83117 0.66234 0.53142 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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