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Nd6HoTl4

Alexandria ALEX

Alex-ID: agm003662413 · Space group: I-42m (#121)

Basic Information

Formula
Nd6HoTl4
Alex-ID
agm003662413
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
370.38
ų
Cell a
9.6828
Å
Cell b
9.6828
Å
Cell c
9.6828
Å
α angle
57.71
°
β angle
140.09
°
γ angle
140.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6HoTl4
Nd
6.00 · 54.5%
Ho
1.00 · 9.1%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.1652
eV/atom
Corrected total energy
-44.4952
eV
Raw total energy
-44.4952
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
10.2635
Total magnetisation
1.3229
μB

Additional Information

Prototype ID

AB4C6_73_spg8

Decomposition

Nd2Ho3Tl4 Nd5Tl3 Ho

Computed at

2022-04-08 12:28:53.995971

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: agm003662413).

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 agm003662413
data_agm003662413
_cell_length_a     9.68284
_cell_length_b     9.68284
_cell_length_c     9.68284
_cell_angle_alpha  57.71159
_cell_angle_beta   140.09335
_cell_angle_gamma  140.09335
_cell_volume       370.38086
_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 0.91561 0.44181 1.00000
  Nd2 Nd 0.00000 0.44181 0.91561 1.00000
  Nd3 Nd 0.52620 0.08439 0.08439 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.47380 0.55819 0.55819 1.00000
  Nd6 Nd 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 1.00000 0.10794 0.62428 1.00000
  Tl2 Tl 0.48367 0.37572 0.37572 1.00000
  Tl3 Tl 1.00000 0.62428 0.10794 1.00000
  Tl4 Tl 0.51633 0.89206 0.89206 1.00000
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