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Nd2Y5Er12

Alexandria ALEX

Alex-ID: agm005654495 · Space group: P-1 (#2)

Basic Information

Formula
Nd2Y5Er12
Alex-ID
agm005654495
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
597.41
ų
Cell a
6.1369
Å
Cell b
10.6156
Å
Cell c
12.7634
Å
α angle
133.78
°
β angle
94.64
°
γ angle
84.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y5Er12
Nd
2.00 · 10.5%
Y
5.00 · 26.3%
Er
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0249
eV/atom
Corrected total energy
-96.1417
eV
Raw total energy
-96.1417
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_344_spg2

Decomposition

NdY2 NdYEr YEr5

Computed at

2023-06-26 15:33:52.566495

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: agm005654495).

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 agm005654495
data_agm005654495
_cell_length_a     6.13687
_cell_length_b     10.61561
_cell_length_c     12.76337
_cell_angle_alpha  133.78488
_cell_angle_beta   94.64265
_cell_angle_gamma  84.51051
_cell_volume       597.40979
_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 0.58051 0.84306 0.81588 1.00000
  Nd2 Nd 0.41949 0.15694 0.18412 1.00000
  Y1 Y 0.26248 0.47256 0.55289 1.00000
  Y2 Y 0.15943 0.68351 0.13102 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.84057 0.31649 0.86898 1.00000
  Y5 Y 0.73752 0.52744 0.44711 1.00000
  Er1 Er 0.94651 0.10463 0.28992 1.00000
  Er2 Er 0.10453 0.78764 0.92033 1.00000
  Er3 Er 0.63186 0.73567 0.02598 1.00000
  Er4 Er 0.20978 0.57989 0.34138 1.00000
  Er5 Er 0.68317 0.63276 0.23693 1.00000
  Er6 Er 0.52467 0.94793 0.60447 1.00000
  Er7 Er 0.47533 0.05207 0.39553 1.00000
  Er8 Er 0.79022 0.42011 0.65862 1.00000
  Er9 Er 0.31683 0.36724 0.76307 1.00000
  Er10 Er 0.89547 0.21236 0.07967 1.00000
  Er11 Er 0.36814 0.26433 0.97402 1.00000
  Er12 Er 0.05349 0.89537 0.71008 1.00000
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