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Nd6Tm8Th

Alexandria ALEX

Alex-ID: agm006009367 · Space group: R-3 (#148)

Basic Information

Formula
Nd6Tm8Th
Alex-ID
agm006009367
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
491.46
ų
Cell a
8.6935
Å
Cell b
8.6935
Å
Cell c
8.6935
Å
α angle
62.60
°
β angle
62.60
°
γ angle
62.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Tm8Th
Nd
6.00 · 40.0%
Tm
8.00 · 53.3%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1319
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-69.9341
eV
Raw total energy
-69.9341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.7865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Tm2Th Nd NdTm2

Computed at

2023-08-31 09:14:23.412442

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: agm006009367).

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 agm006009367
data_agm006009367
_cell_length_a     8.69351
_cell_length_b     8.69351
_cell_length_c     8.69351
_cell_angle_alpha  62.59686
_cell_angle_beta   62.59686
_cell_angle_gamma  62.59686
_cell_volume       491.45837
_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 0.90217 0.46349 0.76938 1.00000
  Nd2 Nd 0.23062 0.09783 0.53651 1.00000
  Nd3 Nd 0.53651 0.23062 0.09783 1.00000
  Nd4 Nd 0.46349 0.76938 0.90217 1.00000
  Nd5 Nd 0.76938 0.90217 0.46349 1.00000
  Nd6 Nd 0.09783 0.53651 0.23062 1.00000
  Tm1 Tm 0.11393 0.71104 0.75975 1.00000
  Tm2 Tm 0.24025 0.88607 0.28896 1.00000
  Tm3 Tm 0.28896 0.24025 0.88607 1.00000
  Tm4 Tm 0.57706 0.57706 0.57706 1.00000
  Tm5 Tm 0.42294 0.42294 0.42294 1.00000
  Tm6 Tm 0.71104 0.75975 0.11393 1.00000
  Tm7 Tm 0.75975 0.11393 0.71104 1.00000
  Tm8 Tm 0.88607 0.28896 0.24025 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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