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Tb(Nd2Ho)2

Alexandria ALEX

Alex-ID: agm017361192 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb(Nd2Ho)2
Alex-ID
agm017361192
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.95
ų
Cell a
18.1120
Å
Cell b
18.1120
Å
Cell c
18.1120
Å
α angle
168.53
°
β angle
168.53
°
γ angle
16.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(Nd2Ho)2
Tb
1.00 · 14.3%
Nd
4.00 · 57.1%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
0.0225
eV/atom
Corrected total energy
-32.7215
eV
Raw total energy
-32.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1537_spg65

Decomposition

NdHo2 Tb2Nd3Ho Nd

Computed at

2025-05-07 17:20:11

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: agm017361192).

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 agm017361192
data_agm017361192
_cell_length_a     18.11202
_cell_length_b     18.11202
_cell_length_c     18.11202
_cell_angle_alpha  168.52976
_cell_angle_beta   168.52976
_cell_angle_gamma  16.24870
_cell_volume       234.94650
_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 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.71279 0.71279 0.00000 1.00000
  Nd2 Nd 0.28721 0.28721 0.00000 1.00000
  Nd3 Nd 0.86070 0.86070 0.00000 1.00000
  Nd4 Nd 0.13930 0.13930 0.00000 1.00000
  Ho1 Ho 0.56826 0.56826 0.00000 1.00000
  Ho2 Ho 0.43174 0.43174 0.00000 1.00000
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