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Nd3Y2Er5

Alexandria ALEX

Alex-ID: agm005604875 · Space group: C2/c (#15)

Basic Information

Formula
Nd3Y2Er5
Alex-ID
agm005604875
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
662.06
ų
Cell a
9.4842
Å
Cell b
9.4638
Å
Cell c
11.1272
Å
α angle
125.44
°
β angle
125.48
°
γ angle
68.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y2Er5
Nd
6.00 · 30.0%
Y
4.00 · 20.0%
Er
10.00 · 50.0%

Energy & Stability

Energy above hull
0.2018
eV/atom
Formation energy
0.1955
eV/atom
Corrected total energy
-96.2052
eV
Raw total energy
-96.2052
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
35.6312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_281_spg15

Decomposition

Nd2Er7 NdYEr NdEr2

Computed at

2023-06-25 16:52:10.727037

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: agm005604875).

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 agm005604875
data_agm005604875
_cell_length_a     9.48419
_cell_length_b     9.46380
_cell_length_c     11.12720
_cell_angle_alpha  125.44131
_cell_angle_beta   125.48225
_cell_angle_gamma  68.72812
_cell_volume       662.06022
_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 0.23290 0.98290 0.96579 1.00000
  Nd2 Nd 0.76710 0.01710 0.03421 1.00000
  Nd3 Nd 0.72951 0.47574 0.25248 1.00000
  Nd4 Nd 0.27049 0.52426 0.74752 1.00000
  Nd5 Nd 0.02296 0.77674 0.25247 1.00000
  Nd6 Nd 0.97704 0.22326 0.74753 1.00000
  Y1 Y 0.76800 0.01528 0.73580 1.00000
  Y2 Y 0.23200 0.98472 0.26420 1.00000
  Y3 Y 0.46779 0.72051 0.73580 1.00000
  Y4 Y 0.53221 0.27949 0.26420 1.00000
  Er1 Er 0.27070 0.52070 0.04139 1.00000
  Er2 Er 0.72930 0.47931 0.95861 1.00000
  Er3 Er 0.02520 0.77520 0.55040 1.00000
  Er4 Er 0.52876 0.27876 0.55752 1.00000
  Er5 Er 0.97480 0.22480 0.44960 1.00000
  Er6 Er 0.47124 0.72124 0.44248 1.00000
  Er7 Er 0.85659 0.60688 0.72699 1.00000
  Er8 Er 0.14341 0.39312 0.27301 1.00000
  Er9 Er 0.37040 0.12011 0.72700 1.00000
  Er10 Er 0.62960 0.87989 0.27300 1.00000
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