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Nd3ErIn2

Alexandria ALEX

Alex-ID: agm017156629 · Space group: Imma (#74)

Basic Information

Formula
Nd3ErIn2
Alex-ID
agm017156629
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
365.97
ų
Cell a
9.4247
Å
Cell b
9.4247
Å
Cell c
9.4247
Å
α angle
147.99
°
β angle
123.42
°
γ angle
66.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3ErIn2
Nd
6.00 · 50.0%
Er
2.00 · 16.7%
In
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0585
eV/atom
Formation energy
-0.2787
eV/atom
Corrected total energy
-52.1826
eV
Raw total energy
-52.1826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
15.9563
Total magnetisation
-0.0013
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

Nd2In Er2In

Computed at

2025-04-14 02:04:01

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: agm017156629).

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 agm017156629
data_agm017156629
_cell_length_a     9.42474
_cell_length_b     9.42474
_cell_length_c     9.42474
_cell_angle_alpha  147.98757
_cell_angle_beta   123.41787
_cell_angle_gamma  66.50468
_cell_volume       365.97110
_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 0.31805 0.83822 0.47983 1.00000
  Nd2 Nd 0.14161 0.16178 0.97983 1.00000
  Nd3 Nd 0.00000 0.50000 0.50000 1.00000
  Nd4 Nd 0.68195 0.16178 0.52017 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Nd6 Nd 0.85839 0.83822 0.02017 1.00000
  Er1 Er 0.42332 0.67332 0.75000 1.00000
  Er2 Er 0.57668 0.32668 0.25000 1.00000
  In1 In 0.08352 0.33352 0.75000 1.00000
  In2 In 0.73200 0.98200 0.75000 1.00000
  In3 In 0.91648 0.66648 0.25000 1.00000
  In4 In 0.26800 0.01800 0.25000 1.00000
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