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Nd12YTm6

Alexandria ALEX

Alex-ID: agm006111059 · Space group: R-3 (#148)

Basic Information

Formula
Nd12YTm6
Alex-ID
agm006111059
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
665.29
ų
Cell a
9.2466
Å
Cell b
9.2467
Å
Cell c
9.2466
Å
α angle
106.61
°
β angle
106.61
°
γ angle
106.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12YTm6
Nd
12.00 · 63.2%
Y
1.00 · 5.3%
Tm
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2450
eV/atom
Formation energy
0.2427
eV/atom
Corrected total energy
-85.9493
eV
Raw total energy
-85.9493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.4790
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_35_spg148

Decomposition

YTm2 Nd NdTm2

Computed at

2023-08-30 04:03:53.927484

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: agm006111059).

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 agm006111059
data_agm006111059
_cell_length_a     9.24665
_cell_length_b     9.24665
_cell_length_c     9.24665
_cell_angle_alpha  106.61005
_cell_angle_beta   106.61005
_cell_angle_gamma  106.61005
_cell_volume       665.29337
_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 0.48269 0.19308 0.58033 1.00000
  Nd2 Nd 0.19308 0.58033 0.48269 1.00000
  Nd3 Nd 0.58033 0.48269 0.19308 1.00000
  Nd4 Nd 0.51731 0.80692 0.41967 1.00000
  Nd5 Nd 0.80692 0.41967 0.51731 1.00000
  Nd6 Nd 0.41967 0.51731 0.80692 1.00000
  Nd7 Nd 0.27859 0.13474 0.82818 1.00000
  Nd8 Nd 0.17182 0.72141 0.86526 1.00000
  Nd9 Nd 0.86526 0.17182 0.72141 1.00000
  Nd10 Nd 0.72141 0.86526 0.17182 1.00000
  Nd11 Nd 0.82818 0.27859 0.13474 1.00000
  Nd12 Nd 0.13474 0.82818 0.27859 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.07486 0.18897 0.45721 1.00000
  Tm2 Tm 0.81103 0.54279 0.92514 1.00000
  Tm3 Tm 0.54279 0.92514 0.81103 1.00000
  Tm4 Tm 0.92514 0.81103 0.54279 1.00000
  Tm5 Tm 0.18897 0.45721 0.07486 1.00000
  Tm6 Tm 0.45721 0.07486 0.18897 1.00000
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