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NdDy2(ErTm2)2

Alexandria ALEX

Alex-ID: agm028085795 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(ErTm2)2
Alex-ID
agm028085795
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.54
ų
Cell a
9.3989
Å
Cell b
9.3989
Å
Cell c
9.4370
Å
α angle
64.74
°
β angle
115.26
°
γ angle
158.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(ErTm2)2
Nd
1.00 · 11.1%
Dy
2.00 · 22.2%
Er
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0031
eV/atom
Formation energy
-0.0050
eV/atom
Corrected total energy
-41.0366
eV
Raw total energy
-41.0366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2404
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_499_spg12

Decomposition

Dy7Er2 ErTm5 Nd3Dy5 ErTm2

Computed at

2025-01-05 19:11:58

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: agm028085795).

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 agm028085795
data_agm028085795
_cell_length_a     9.39888
_cell_length_b     9.39888
_cell_length_c     9.43705
_cell_angle_alpha  64.73687
_cell_angle_beta   115.26313
_cell_angle_gamma  158.22392
_cell_volume       278.53656
_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
  Dy1 Dy 0.33241 0.66759 0.99873 1.00000
  Dy2 Dy 0.66759 0.33241 0.00127 1.00000
  Er1 Er 0.85230 0.14770 0.33508 1.00000
  Er2 Er 0.14770 0.85230 0.66492 1.00000
  Tm1 Tm 0.81384 0.18616 0.66338 1.00000
  Tm2 Tm 0.18616 0.81384 0.33662 1.00000
  Tm3 Tm 0.51919 0.48081 0.33662 1.00000
  Tm4 Tm 0.48081 0.51919 0.66338 1.00000
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