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Tb2Nd3Ho6Tl

Alexandria ALEX

Alex-ID: agm004650652 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd3Ho6Tl
Alex-ID
agm004650652
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.10
ų
Cell a
6.1420
Å
Cell b
6.1420
Å
Cell c
11.6983
Å
α angle
95.05
°
β angle
95.05
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Ho6Tl
Tb
2.00 · 16.7%
Nd
3.00 · 25.0%
Ho
6.00 · 50.0%
Tl
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0615
eV/atom
Formation energy
-0.0127
eV/atom
Corrected total energy
-53.5711
eV
Raw total energy
-53.5711
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.8459
Total magnetisation
0.0278
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

TbNdHo4 Tb2Ho Tb2Ho7 Nd5Tl3

Computed at

2022-06-28 04:00:55.397007

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: agm004650652).

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 agm004650652
data_agm004650652
_cell_length_a     6.14196
_cell_length_b     6.14196
_cell_length_c     11.69831
_cell_angle_alpha  95.05489
_cell_angle_beta   95.05489
_cell_angle_gamma  120.02486
_cell_volume       376.10020
_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
  Tb1 Tb 0.33379 0.66621 0.00000 1.00000
  Tb2 Tb 0.66621 0.33379 0.00000 1.00000
  Nd1 Nd 0.16700 0.83300 0.50000 1.00000
  Nd2 Nd 0.83300 0.16700 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.91927 0.59100 0.75590 1.00000
  Ho2 Ho 0.75246 0.75246 0.24509 1.00000
  Ho3 Ho 0.08073 0.40900 0.24410 1.00000
  Ho4 Ho 0.59100 0.91927 0.75590 1.00000
  Ho5 Ho 0.24754 0.24754 0.75491 1.00000
  Ho6 Ho 0.40900 0.08073 0.24410 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
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