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NdY2(HoEr2)2

Alexandria ALEX

Alex-ID: agm024149501 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(HoEr2)2
Alex-ID
agm024149501
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.81
ų
Cell a
9.4595
Å
Cell b
9.4595
Å
Cell c
9.4964
Å
α angle
64.70
°
β angle
115.30
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(HoEr2)2
Nd
1.00 · 11.1%
Y
2.00 · 22.2%
Ho
2.00 · 22.2%
Er
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.0014
eV/atom
Corrected total energy
-45.1199
eV
Raw total energy
-45.1199
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
12.0665
Total magnetisation
-0.0101
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Ho7Er2 NdY2 HoEr5

Computed at

2025-01-22 03:01:21

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: agm024149501).

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 agm024149501
data_agm024149501
_cell_length_a     9.45953
_cell_length_b     9.45953
_cell_length_c     9.49638
_cell_angle_alpha  64.69604
_cell_angle_beta   115.30396
_cell_angle_gamma  158.22469
_cell_volume       283.80758
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33274 0.66726 0.99864 1.00000
  Y2 Y 0.66726 0.33274 0.00136 1.00000
  Ho1 Ho 0.85246 0.14754 0.33572 1.00000
  Ho2 Ho 0.14754 0.85246 0.66428 1.00000
  Er1 Er 0.81395 0.18605 0.66318 1.00000
  Er2 Er 0.18605 0.81395 0.33682 1.00000
  Er3 Er 0.51922 0.48078 0.33614 1.00000
  Er4 Er 0.48078 0.51922 0.66386 1.00000
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