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Nd2Y12Er5

Alexandria ALEX

Alex-ID: agm005654520 · Space group: P1 (#1)

Basic Information

Formula
Nd2Y12Er5
Alex-ID
agm005654520
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
618.74
ų
Cell a
6.5451
Å
Cell b
8.6775
Å
Cell c
14.7632
Å
α angle
114.16
°
β angle
104.90
°
γ angle
112.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y12Er5
Nd
2.00 · 10.5%
Y
12.00 · 63.2%
Er
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
0.0906
eV/atom
Corrected total energy
-108.1951
eV
Raw total energy
-108.1951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
33.5152
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_538_spg1

Decomposition

NdY2 YEr5 Y5Er

Computed at

2023-06-26 23:36:52.348832

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: agm005654520).

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 agm005654520
data_agm005654520
_cell_length_a     6.54509
_cell_length_b     8.67746
_cell_length_c     14.76319
_cell_angle_alpha  114.15996
_cell_angle_beta   104.89718
_cell_angle_gamma  112.17150
_cell_volume       618.74373
_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 0.67698 0.01909 0.00062 1.00000
  Nd2 Nd 0.11966 0.90383 0.99985 1.00000
  Y1 Y 0.16929 0.17763 0.26058 1.00000
  Y2 Y 0.99486 0.40904 0.88341 1.00000
  Y3 Y 0.51883 0.48521 0.77077 1.00000
  Y4 Y 0.33621 0.96355 0.62343 1.00000
  Y5 Y 0.72220 0.61149 0.49935 1.00000
  Y6 Y 0.37463 0.18754 0.87982 1.00000
  Y7 Y 0.53729 0.94245 0.22852 1.00000
  Y8 Y 0.12511 0.41317 0.49970 1.00000
  Y9 Y 0.52766 0.21640 0.49994 1.00000
  Y10 Y 0.88008 0.63657 0.11879 1.00000
  Y11 Y 0.28076 0.42465 0.12005 1.00000
  Y12 Y 0.73825 0.89056 0.76157 1.00000
  Er1 Er 0.09057 0.65698 0.73892 1.00000
  Er2 Er 0.34313 0.71880 0.37418 1.00000
  Er3 Er 0.91612 0.86353 0.37682 1.00000
  Er4 Er 0.91029 0.11172 0.62194 1.00000
  Er5 Er 0.73809 0.36782 0.24174 1.00000
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