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Nd2HoTl3

Alexandria ALEX

Alex-ID: agm020076000 · Space group: C2/m (#12)

Basic Information

Formula
Nd2HoTl3
Alex-ID
agm020076000
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
348.73
ų
Cell a
9.5284
Å
Cell b
9.5284
Å
Cell c
11.0843
Å
α angle
54.29
°
β angle
125.71
°
γ angle
154.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2HoTl3
Nd
4.00 · 33.3%
Ho
2.00 · 16.7%
Tl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0577
eV/atom
Formation energy
-0.3163
eV/atom
Corrected total energy
-46.2401
eV
Raw total energy
-46.2401
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0292
eV
DOS at Fermi level
7.7197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2245_spg2

Decomposition

NdHoTl2 Nd3HoTl4

Computed at

2025-04-14 04:27:36

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: agm020076000).

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 agm020076000
data_agm020076000
_cell_length_a     9.52839
_cell_length_b     9.52839
_cell_length_c     11.08430
_cell_angle_alpha  54.28898
_cell_angle_beta   125.71102
_cell_angle_gamma  154.36713
_cell_volume       348.73144
_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 0.08443 0.91557 0.96471 1.00000
  Nd2 Nd 0.91557 0.08443 0.03529 1.00000
  Nd3 Nd 0.24966 0.75034 0.36893 1.00000
  Nd4 Nd 0.75034 0.24966 0.63107 1.00000
  Ho1 Ho 0.58398 0.41602 0.70612 1.00000
  Ho2 Ho 0.41602 0.58398 0.29388 1.00000
  Tl1 Tl 0.92118 0.07882 0.55598 1.00000
  Tl2 Tl 0.07882 0.92118 0.44402 1.00000
  Tl3 Tl 0.41800 0.58200 0.76779 1.00000
  Tl4 Tl 0.58200 0.41800 0.23221 1.00000
  Tl5 Tl 0.24593 0.75407 0.88967 1.00000
  Tl6 Tl 0.75407 0.24593 0.11033 1.00000
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