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Nd3Er2In3

Alexandria ALEX

Alex-ID: agm003329062 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Nd3Er2In3
Alex-ID
agm003329062
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
237.70
ų
Cell a
3.8075
Å
Cell b
5.4861
Å
Cell c
11.8595
Å
α angle
103.37
°
β angle
99.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er2In3
Nd
3.00 · 37.5%
Er
2.00 · 25.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
-0.3506
eV/atom
Corrected total energy
-34.5565
eV
Raw total energy
-34.5565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
8.0590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_128_spg71

Decomposition

Nd2In Er2In NdIn

Computed at

2022-01-22 20:16:14.612730

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: agm003329062).

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 agm003329062
data_agm003329062
_cell_length_a     3.80749
_cell_length_b     5.48607
_cell_length_c     11.85948
_cell_angle_alpha  103.37332
_cell_angle_beta   99.23739
_cell_angle_gamma  90.00000
_cell_volume       237.70241
_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 0.62456 0.62456 0.24911 1.00000
  Nd2 Nd 0.37544 0.37544 0.75089 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.73536 0.23536 0.47073 1.00000
  Er2 Er 0.26464 0.76464 0.52927 1.00000
  In1 In 0.12298 0.12298 0.24595 1.00000
  In2 In 0.00000 0.50000 0.00000 1.00000
  In3 In 0.87702 0.87702 0.75405 1.00000
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