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Nd(Ho3Tl2)2

Alexandria ALEX

Alex-ID: agm003662414 · Space group: P-6m2 (#187)

Basic Information

Formula
Nd(Ho3Tl2)2
Alex-ID
agm003662414
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
329.34
ų
Cell a
3.7612
Å
Cell b
10.0552
Å
Cell c
10.0552
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(Ho3Tl2)2
Nd
1.00 · 9.1%
Ho
6.00 · 54.5%
Tl
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.2278
eV/atom
Corrected total energy
-44.2145
eV
Raw total energy
-44.2145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.5936
Total magnetisation
2.4952
μB

Additional Information

Prototype ID

AB4C6_3_spg187

Decomposition

Ho9Tl4 Nd2Ho3Tl4

Computed at

2022-04-08 12:06:58.834903

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: agm003662414).

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 agm003662414
data_agm003662414
_cell_length_a     3.76123
_cell_length_b     10.05525
_cell_length_c     10.05525
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       329.34157
_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
  Ho1 Ho 0.00000 0.53931 0.07862 1.00000
  Ho2 Ho 0.50000 0.61630 0.80815 1.00000
  Ho3 Ho 0.00000 0.53931 0.46069 1.00000
  Ho4 Ho 0.00000 0.92138 0.46069 1.00000
  Ho5 Ho 0.50000 0.19185 0.80815 1.00000
  Ho6 Ho 0.50000 0.19185 0.38370 1.00000
  Tl1 Tl 0.50000 0.83658 0.67316 1.00000
  Tl2 Tl 0.50000 0.32684 0.16342 1.00000
  Tl3 Tl 0.50000 0.83658 0.16342 1.00000
  Tl4 Tl 0.00000 0.33333 0.66667 1.00000
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