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NdEr3In

Alexandria ALEX

Alex-ID: agm005789482 · Space group: Cmcm (#63)

Basic Information

Formula
NdEr3In
Alex-ID
agm005789482
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
294.43
ų
Cell a
4.8482
Å
Cell b
4.8272
Å
Cell c
12.8121
Å
α angle
90.00
°
β angle
79.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr3In
Nd
2.00 · 20.0%
Er
6.00 · 60.0%
In
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
-0.1634
eV/atom
Corrected total energy
-44.0954
eV
Raw total energy
-44.0954
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5142
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC3_5322_spg63

Decomposition

Nd5ErIn2 NdEr8 Er2In

Computed at

2023-07-04 08:14:38.349437

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: agm005789482).

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 agm005789482
data_agm005789482
_cell_length_a     4.84819
_cell_length_b     4.82718
_cell_length_c     12.81214
_cell_angle_alpha  90.00000
_cell_angle_beta   79.09372
_cell_angle_gamma  90.00000
_cell_volume       294.42789
_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 0.47183 0.75000 0.70470 1.00000
  Nd2 Nd 0.17653 0.25000 0.29530 1.00000
  Er1 Er 0.77273 0.25000 0.10288 1.00000
  Er2 Er 0.37115 0.25000 0.90605 1.00000
  Er3 Er 0.57456 0.25000 0.49923 1.00000
  Er4 Er 0.27720 0.75000 0.09395 1.00000
  Er5 Er 0.87561 0.75000 0.89712 1.00000
  Er6 Er 0.07379 0.75000 0.50077 1.00000
  In1 In 0.67042 0.75000 0.30752 1.00000
  In2 In 0.97794 0.25000 0.69248 1.00000
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