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NdDy3Tm5

Alexandria ALEX

Alex-ID: agm005960520 · Space group: Cmcm (#63)

Basic Information

Formula
NdDy3Tm5
Alex-ID
agm005960520
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
559.60
ų
Cell a
9.6181
Å
Cell b
9.6486
Å
Cell c
6.9557
Å
α angle
90.03
°
β angle
90.00
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy3Tm5
Nd
2.00 · 11.1%
Dy
6.00 · 33.3%
Tm
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
0.0704
eV/atom
Corrected total energy
-80.6158
eV
Raw total energy
-80.6158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.5920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

Dy5Tm Nd3Dy5 DyTm5

Computed at

2023-08-01 03:55:56.667031

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: agm005960520).

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 agm005960520
data_agm005960520
_cell_length_a     9.61806
_cell_length_b     9.64856
_cell_length_c     6.95568
_cell_angle_alpha  90.02708
_cell_angle_beta   90.00001
_cell_angle_gamma  119.89549
_cell_volume       559.59828
_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 0.68835 1.00000 0.75000 1.00000
  Nd2 Nd 0.31165 0.00000 0.25000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.67060 0.34127 0.50003 1.00000
  Dy3 Dy 0.00000 0.00000 0.50000 1.00000
  Dy4 Dy 0.32940 0.65873 0.49997 1.00000
  Dy5 Dy 0.67067 0.34127 0.00003 1.00000
  Dy6 Dy 0.32933 0.65873 0.99997 1.00000
  Tm1 Tm 0.35280 0.00000 0.75000 1.00000
  Tm2 Tm 0.64883 0.64914 0.74996 1.00000
  Tm3 Tm 0.00098 0.31527 0.25005 1.00000
  Tm4 Tm 0.35117 0.35086 0.25004 1.00000
  Tm5 Tm 0.68570 0.68473 0.24995 1.00000
  Tm6 Tm 0.64720 1.00000 0.25000 1.00000
  Tm7 Tm 0.00031 0.64914 0.24996 1.00000
  Tm8 Tm 0.99969 0.35086 0.75004 1.00000
  Tm9 Tm 0.31430 0.31527 0.75005 1.00000
  Tm10 Tm 0.99902 0.68473 0.74995 1.00000
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