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Nd3Dy6Tm2Th

Alexandria ALEX

Alex-ID: agm004657690 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy6Tm2Th
Alex-ID
agm004657690
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.38
ų
Cell a
6.1861
Å
Cell b
6.1861
Å
Cell c
11.8385
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy6Tm2Th
Nd
3.00 · 25.0%
Dy
6.00 · 50.0%
Tm
2.00 · 16.7%
Th
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0301
eV/atom
Formation energy
0.0230
eV/atom
Corrected total energy
-58.0287
eV
Raw total energy
-58.0286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Nd2Dy7 Nd3Dy5 Tm2Th

Computed at

2022-06-28 03:08:33.425050

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: agm004657690).

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 agm004657690
data_agm004657690
_cell_length_a     6.18607
_cell_length_b     6.18607
_cell_length_c     11.83853
_cell_angle_alpha  95.00951
_cell_angle_beta   95.00951
_cell_angle_gamma  119.98221
_cell_volume       386.37889
_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 0.16694 0.83306 0.50000 1.00000
  Nd2 Nd 0.83306 0.16694 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.91768 0.58728 0.75452 1.00000
  Dy2 Dy 0.75195 0.75195 0.24551 1.00000
  Dy3 Dy 0.08232 0.41272 0.24548 1.00000
  Dy4 Dy 0.58728 0.91768 0.75452 1.00000
  Dy5 Dy 0.24805 0.24805 0.75449 1.00000
  Dy6 Dy 0.41272 0.08232 0.24548 1.00000
  Tm1 Tm 0.33322 0.66678 0.00000 1.00000
  Tm2 Tm 0.66678 0.33322 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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