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NdEr5

Alexandria ALEX

Alex-ID: agm005545897 · Space group: Amm2 (#38)

Basic Information

Formula
NdEr5
Alex-ID
agm005545897
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
192.55
ų
Cell a
3.4665
Å
Cell b
6.0733
Å
Cell c
9.5430
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5
Nd
1.00 · 16.7%
Er
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-26.8202
eV
Raw total energy
-26.8202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0556
eV
DOS at Fermi level
10.4175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_603_spg8

Decomposition

NdEr8 Nd2Er7

Computed at

2023-05-29 20:39:56.494103

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: agm005545897).

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 agm005545897
data_agm005545897
_cell_length_a     3.46649
_cell_length_b     6.07325
_cell_length_c     9.54301
_cell_angle_alpha  90.00388
_cell_angle_beta   89.99999
_cell_angle_gamma  106.58216
_cell_volume       192.55241
_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 0.78626 0.57252 0.88889 1.00000
  Er1 Er 0.06091 0.12182 0.07063 1.00000
  Er2 Er 0.60472 0.20944 0.38889 1.00000
  Er3 Er 0.32691 0.65383 0.56343 1.00000
  Er4 Er 0.32713 0.65427 0.21435 1.00000
  Er5 Er 0.06073 0.12145 0.70713 1.00000
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