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Nd(YTm2)6

Alexandria ALEX

Alex-ID: agm006100731 · Space group: R-3m (#166)

Basic Information

Formula
Nd(YTm2)6
Alex-ID
agm006100731
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
642.11
ų
Cell a
9.2994
Å
Cell b
9.2994
Å
Cell c
9.2994
Å
α angle
108.42
°
β angle
108.42
°
γ angle
108.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(YTm2)6
Nd
1.00 · 5.3%
Y
6.00 · 31.6%
Tm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4613
eV/atom
Formation energy
0.4537
eV/atom
Corrected total energy
-88.5890
eV
Raw total energy
-88.5890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3867
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

YTm2 Nd

Computed at

2023-08-30 03:52:42.326247

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: agm006100731).

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 agm006100731
data_agm006100731
_cell_length_a     9.29938
_cell_length_b     9.29938
_cell_length_c     9.29938
_cell_angle_alpha  108.41622
_cell_angle_beta   108.41623
_cell_angle_gamma  108.41623
_cell_volume       642.11290
_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
  Y1 Y 0.67799 0.25193 0.67799 1.00000
  Y2 Y 0.67799 0.67799 0.25193 1.00000
  Y3 Y 0.25193 0.67799 0.67799 1.00000
  Y4 Y 0.32201 0.32201 0.74807 1.00000
  Y5 Y 0.32201 0.74807 0.32201 1.00000
  Y6 Y 0.74807 0.32201 0.32201 1.00000
  Tm1 Tm 0.89159 0.10841 0.50000 1.00000
  Tm2 Tm 0.36396 0.15159 0.36396 1.00000
  Tm3 Tm 0.36396 0.36396 0.15159 1.00000
  Tm4 Tm 0.84841 0.63604 0.63604 1.00000
  Tm5 Tm 0.63604 0.63604 0.84841 1.00000
  Tm6 Tm 0.63604 0.84841 0.63604 1.00000
  Tm7 Tm 0.50000 0.89159 0.10841 1.00000
  Tm8 Tm 0.10841 0.50000 0.89159 1.00000
  Tm9 Tm 0.10841 0.89159 0.50000 1.00000
  Tm10 Tm 0.50000 0.10841 0.89159 1.00000
  Tm11 Tm 0.89159 0.50000 0.10841 1.00000
  Tm12 Tm 0.15159 0.36396 0.36396 1.00000
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