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Nd6ErIn5

Alexandria ALEX

Alex-ID: agm006115889 · Space group: Immm (#71)

Basic Information

Formula
Nd6ErIn5
Alex-ID
agm006115889
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
353.99
ų
Cell a
5.0716
Å
Cell b
9.1103
Å
Cell c
9.2669
Å
α angle
119.44
°
β angle
105.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6ErIn5
In
5.00 · 41.7%
Nd
6.00 · 50.0%
Er
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
-0.3784
eV/atom
Corrected total energy
-51.5855
eV
Raw total energy
-51.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.6468
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Nd2In Er2In NdIn

Computed at

2023-08-28 07:02:10.752068

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: agm006115889).

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 agm006115889
data_agm006115889
_cell_length_a     5.07164
_cell_length_b     9.11027
_cell_length_c     9.26694
_cell_angle_alpha  119.44216
_cell_angle_beta   105.88085
_cell_angle_gamma  90.00045
_cell_volume       353.98698
_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
  In1 In 0.65248 0.15248 0.30497 1.00000
  In2 In 0.32809 0.32809 0.65617 1.00000
  In3 In 0.00000 0.50000 0.00000 1.00000
  In4 In 0.67191 0.67191 0.34383 1.00000
  In5 In 0.34752 0.84752 0.69503 1.00000
  Nd1 Nd 0.82929 0.56892 0.65853 1.00000
  Nd2 Nd 0.82924 0.08961 0.65853 1.00000
  Nd3 Nd 0.50001 0.73434 0.00000 1.00000
  Nd4 Nd 0.49999 0.26566 1.00000 1.00000
  Nd5 Nd 0.17076 0.91039 0.34147 1.00000
  Nd6 Nd 0.17071 0.43108 0.34147 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
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