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NdDy2(HoTm2)2

Alexandria ALEX

Alex-ID: agm033590198 · Space group: C2/m (#12)

Basic Information

Formula
NdDy2(HoTm2)2
Alex-ID
agm033590198
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.61
ų
Cell a
9.4061
Å
Cell b
9.4061
Å
Cell c
9.4483
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy2(HoTm2)2
Nd
1.00 · 11.1%
Dy
2.00 · 22.2%
Ho
2.00 · 22.2%
Tm
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.0048
eV/atom
Corrected total energy
-41.0661
eV
Raw total energy
-41.0661
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2148
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D4_0_spg12

Decomposition

NdDy4Ho Nd2DyHo6 HoTm5 NdDyHo

Computed at

2024-12-19 08:52:01

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: agm033590198).

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 agm033590198
data_agm033590198
_cell_length_a     9.40610
_cell_length_b     9.40610
_cell_length_c     9.44828
_cell_angle_alpha  64.76684
_cell_angle_beta   115.23316
_cell_angle_gamma  158.20405
_cell_volume       279.60938
_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 0.33250 0.66750 0.99851 1.00000
  Dy2 Dy 0.66750 0.33250 0.00149 1.00000
  Ho1 Ho 0.85238 0.14762 0.33501 1.00000
  Ho2 Ho 0.14762 0.85238 0.66499 1.00000
  Tm1 Tm 0.81377 0.18623 0.66339 1.00000
  Tm2 Tm 0.18623 0.81377 0.33661 1.00000
  Tm3 Tm 0.51935 0.48065 0.33635 1.00000
  Tm4 Tm 0.48065 0.51935 0.66365 1.00000
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