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Nd2Dy4Tm3

Alexandria ALEX

Alex-ID: agm003333439 · Space group: C2/c (#15)

Basic Information

Formula
Nd2Dy4Tm3
Alex-ID
agm003333439
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
571.48
ų
Cell a
5.9369
Å
Cell b
11.2288
Å
Cell c
11.2288
Å
α angle
62.35
°
β angle
64.29
°
γ angle
64.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy4Tm3
Nd
4.00 · 22.2%
Dy
8.00 · 44.4%
Tm
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1016
eV/atom
Formation energy
0.0961
eV/atom
Corrected total energy
-81.0195
eV
Raw total energy
-81.0195
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.0231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_295_spg15

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2022-01-29 22:17:21.928378

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: agm003333439).

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 agm003333439
data_agm003333439
_cell_length_a     5.93688
_cell_length_b     11.22877
_cell_length_c     11.22877
_cell_angle_alpha  62.34709
_cell_angle_beta   64.28762
_cell_angle_gamma  64.28762
_cell_volume       571.48478
_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 0.42702 0.28296 0.50725 1.00000
  Nd2 Nd 0.07298 0.49275 0.71704 1.00000
  Nd3 Nd 0.57298 0.71704 0.49275 1.00000
  Nd4 Nd 0.92702 0.50725 0.28296 1.00000
  Dy1 Dy 0.41997 0.95599 0.16814 1.00000
  Dy2 Dy 0.08003 0.83186 0.04401 1.00000
  Dy3 Dy 0.58003 0.04401 0.83186 1.00000
  Dy4 Dy 0.91997 0.16814 0.95599 1.00000
  Dy5 Dy 0.09185 0.16024 0.37562 1.00000
  Dy6 Dy 0.40815 0.62438 0.83976 1.00000
  Dy7 Dy 0.90815 0.83976 0.62438 1.00000
  Dy8 Dy 0.59185 0.37562 0.16024 1.00000
  Tm1 Tm 0.75800 0.01375 0.31533 1.00000
  Tm2 Tm 0.74200 0.68467 0.98625 1.00000
  Tm3 Tm 0.24200 0.98625 0.68467 1.00000
  Tm4 Tm 0.25800 0.31533 0.01375 1.00000
  Tm5 Tm 0.25000 0.65234 0.34766 1.00000
  Tm6 Tm 0.75000 0.34766 0.65234 1.00000
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