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Nd3Er2In

Alexandria ALEX

Alex-ID: agm003408570 · Space group: P2_1/m (#11)

Basic Information

Formula
Nd3Er2In
Alex-ID
agm003408570
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
380.39
ų
Cell a
3.7273
Å
Cell b
8.6656
Å
Cell c
11.7790
Å
α angle
91.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Er2In
Nd
6.00 · 50.0%
Er
4.00 · 33.3%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.1142
eV/atom
Corrected total energy
-53.7958
eV
Raw total energy
-53.7958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
16.8463
Total magnetisation
0.1978
μB

Additional Information

Prototype ID

AB2C3_1037_spg11

Decomposition

Nd5ErIn2 Nd2Er7 Nd3In

Computed at

2022-02-13 10:39:37.750631

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: agm003408570).

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 agm003408570
data_agm003408570
_cell_length_a     3.72728
_cell_length_b     8.66564
_cell_length_c     11.77899
_cell_angle_alpha  91.00591
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       380.39422
_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 0.75000 0.09308 0.60319 1.00000
  Nd2 Nd 0.25000 0.90692 0.39681 1.00000
  Nd3 Nd 0.75000 0.61014 0.24886 1.00000
  Nd4 Nd 0.25000 0.38986 0.75114 1.00000
  Nd5 Nd 0.25000 0.34474 0.06907 1.00000
  Nd6 Nd 0.75000 0.65526 0.93093 1.00000
  Er1 Er 0.25000 0.35482 0.42970 1.00000
  Er2 Er 0.75000 0.64518 0.57030 1.00000
  Er3 Er 0.75000 0.08026 0.89253 1.00000
  Er4 Er 0.25000 0.91974 0.10747 1.00000
  In1 In 0.25000 0.83555 0.74375 1.00000
  In2 In 0.75000 0.16445 0.25625 1.00000
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