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Nd2Dy5Tm2

Alexandria ALEX

Alex-ID: agm009174993 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy5Tm2
Alex-ID
agm009174993
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
287.28
ų
Cell a
7.9509
Å
Cell b
7.9509
Å
Cell c
10.7045
Å
α angle
77.00
°
β angle
77.00
°
γ angle
25.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy5Tm2
Nd
2.00 · 22.2%
Dy
5.00 · 55.6%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-41.3419
eV
Raw total energy
-41.3419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0418
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_312_spg12

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2024-05-14 16:37:24.630512

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: agm009174993).

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 agm009174993
data_agm009174993
_cell_length_a     7.95085
_cell_length_b     7.95085
_cell_length_c     10.70449
_cell_angle_alpha  76.99627
_cell_angle_beta   76.99627
_cell_angle_gamma  25.86900
_cell_volume       287.27595
_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 0.99985 0.99985 0.33076 1.00000
  Nd2 Nd 0.00015 0.00015 0.66924 1.00000
  Dy1 Dy 0.33244 0.33244 0.21982 1.00000
  Dy2 Dy 0.66756 0.66756 0.78018 1.00000
  Dy3 Dy 0.66783 0.66783 0.44331 1.00000
  Dy4 Dy 0.33217 0.33217 0.55669 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66803 0.66803 0.10873 1.00000
  Tm2 Tm 0.33197 0.33197 0.89127 1.00000
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