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NdEr5

Alexandria ALEX

Alex-ID: agm032181954 · Space group: C2/m (#12)

Basic Information

Formula
NdEr5
Alex-ID
agm032181954
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
374.79
ų
Cell a
7.9105
Å
Cell b
7.9105
Å
Cell c
10.0016
Å
α angle
90.01
°
β angle
89.99
°
γ angle
143.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdEr5
Nd
2.00 · 16.7%
Er
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0286
eV/atom
Formation energy
0.0244
eV/atom
Corrected total energy
-54.8801
eV
Raw total energy
-54.8801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
15.8509
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1344_spg12

Decomposition

NdEr8 Nd2Er7

Computed at

2025-04-14 04:28:20

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: agm032181954).

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 agm032181954
data_agm032181954
_cell_length_a     7.91048
_cell_length_b     7.91048
_cell_length_c     10.00165
_cell_angle_alpha  90.00588
_cell_angle_beta   89.99417
_cell_angle_gamma  143.21360
_cell_volume       374.78602
_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 0.58351 0.41649 0.37318 1.00000
  Nd2 Nd 0.41649 0.58351 0.62682 1.00000
  Er1 Er 0.08324 0.91676 0.12304 1.00000
  Er2 Er 0.91676 0.08324 0.87696 1.00000
  Er3 Er 0.41640 0.58360 0.12315 1.00000
  Er4 Er 0.58360 0.41640 0.87685 1.00000
  Er5 Er 0.91542 0.08459 0.37297 1.00000
  Er6 Er 0.08458 0.91541 0.62703 1.00000
  Er7 Er 0.25100 0.74900 0.37335 1.00000
  Er8 Er 0.74900 0.25100 0.62665 1.00000
  Er9 Er 0.24952 0.75048 0.87656 1.00000
  Er10 Er 0.75048 0.24952 0.12344 1.00000
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