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Nd6Er2In

Alexandria ALEX

Alex-ID: agm005681972 · Space group: Ibam (#72)

Basic Information

Formula
Nd6Er2In
Alex-ID
agm005681972
Elements
3
Sites
18
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
587.65
ų
Cell a
6.3416
Å
Cell b
11.4568
Å
Cell c
11.4568
Å
α angle
47.80
°
β angle
106.09
°
γ angle
106.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Er2In
Nd
12.00 · 66.7%
Er
4.00 · 22.2%
In
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0804
eV/atom
Formation energy
-0.0378
eV/atom
Corrected total energy
-81.7387
eV
Raw total energy
-81.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
20.9683
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1975_spg15

Decomposition

NdEr2 Nd3In Nd

Computed at

2023-07-08 09:13:14.699933

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: agm005681972).

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 agm005681972
data_agm005681972
_cell_length_a     6.34159
_cell_length_b     11.45676
_cell_length_c     11.45677
_cell_angle_alpha  47.80283
_cell_angle_beta   106.08888
_cell_angle_gamma  106.08883
_cell_volume       587.64609
_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 0.72003 0.50723 0.65128 1.00000
  Nd2 Nd 0.77997 0.34872 0.49277 1.00000
  Nd3 Nd 0.27997 0.49277 0.34872 1.00000
  Nd4 Nd 0.22003 0.65128 0.50723 1.00000
  Nd5 Nd 0.91887 0.91893 0.41917 1.00000
  Nd6 Nd 0.58113 0.58083 0.08106 1.00000
  Nd7 Nd 0.08113 0.08107 0.58083 1.00000
  Nd8 Nd 0.41887 0.41917 0.91894 1.00000
  Nd9 Nd 0.06117 0.84926 0.99260 1.00000
  Nd10 Nd 0.43884 0.00740 0.15074 1.00000
  Nd11 Nd 0.93883 0.15074 0.00740 1.00000
  Nd12 Nd 0.56116 0.99260 0.84926 1.00000
  Er1 Er 0.57520 0.82776 0.67261 1.00000
  Er2 Er 0.92480 0.32739 0.17224 1.00000
  Er3 Er 0.42480 0.17224 0.32739 1.00000
  Er4 Er 0.07520 0.67261 0.82776 1.00000
  In1 In 0.25000 0.25037 0.74963 1.00000
  In2 In 0.75000 0.74963 0.25037 1.00000
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