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Nd12Tm6Tl

Alexandria ALEX

Alex-ID: agm006111671 · Space group: R-3 (#148)

Basic Information

Formula
Nd12Tm6Tl
Alex-ID
agm006111671
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
623.81
ų
Cell a
9.4922
Å
Cell b
9.4922
Å
Cell c
9.4922
Å
α angle
110.80
°
β angle
110.80
°
γ angle
110.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd12Tm6Tl
Nd
12.00 · 63.2%
Tm
6.00 · 31.6%
Tl
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
0.0007
eV/atom
Corrected total energy
-86.4502
eV
Raw total energy
-86.4502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.3836
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

NdTm2 Nd5Tl3 Nd

Computed at

2023-09-04 01:14:29.354503

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: agm006111671).

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 agm006111671
data_agm006111671
_cell_length_a     9.49217
_cell_length_b     9.49217
_cell_length_c     9.49217
_cell_angle_alpha  110.80292
_cell_angle_beta   110.80291
_cell_angle_gamma  110.80292
_cell_volume       623.81015
_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 0.37478 0.05697 0.58731 1.00000
  Nd2 Nd 0.05697 0.58731 0.37478 1.00000
  Nd3 Nd 0.58731 0.37478 0.05697 1.00000
  Nd4 Nd 0.62522 0.94303 0.41269 1.00000
  Nd5 Nd 0.94303 0.41269 0.62522 1.00000
  Nd6 Nd 0.41269 0.62522 0.94303 1.00000
  Nd7 Nd 0.26309 0.89844 0.84486 1.00000
  Nd8 Nd 0.15514 0.73691 0.10156 1.00000
  Nd9 Nd 0.10156 0.15514 0.73691 1.00000
  Nd10 Nd 0.73691 0.10156 0.15514 1.00000
  Nd11 Nd 0.84486 0.26309 0.89844 1.00000
  Nd12 Nd 0.89844 0.84486 0.26309 1.00000
  Tm1 Tm 0.21703 0.31884 0.47356 1.00000
  Tm2 Tm 0.68116 0.52644 0.78297 1.00000
  Tm3 Tm 0.52644 0.78297 0.68116 1.00000
  Tm4 Tm 0.78297 0.68116 0.52644 1.00000
  Tm5 Tm 0.31884 0.47356 0.21703 1.00000
  Tm6 Tm 0.47356 0.21703 0.31884 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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