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Tb2Nd4Ho5

Alexandria ALEX

Alex-ID: agm003360992 · Space group: Immm (#71)

Basic Information

Formula
Tb2Nd4Ho5
Alex-ID
agm003360992
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
372.95
ų
Cell a
3.5085
Å
Cell b
9.2424
Å
Cell c
12.5185
Å
α angle
111.66
°
β angle
98.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd4Ho5
Tb
2.00 · 18.2%
Nd
4.00 · 36.4%
Ho
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2834
eV/atom
Formation energy
0.2773
eV/atom
Corrected total energy
-48.1959
eV
Raw total energy
-48.1959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.0903
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

TbNdHo4 Nd2Ho7 Tb2Nd3Ho

Computed at

2022-02-05 09:56:12.736447

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: agm003360992).

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 agm003360992
data_agm003360992
_cell_length_a     3.50853
_cell_length_b     9.24241
_cell_length_c     12.51846
_cell_angle_alpha  111.66327
_cell_angle_beta   98.05561
_cell_angle_gamma  90.00000
_cell_volume       372.95421
_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 0.26974 0.26974 0.53948 1.00000
  Tb2 Tb 0.73026 0.73026 0.46052 1.00000
  Nd1 Nd 0.00000 0.29441 0.00000 1.00000
  Nd2 Nd 0.59622 0.59622 0.19243 1.00000
  Nd3 Nd 1.00000 0.70559 1.00000 1.00000
  Nd4 Nd 0.40378 0.40378 0.80757 1.00000
  Ho1 Ho 0.85261 0.05098 0.70522 1.00000
  Ho2 Ho 0.85261 0.65424 0.70522 1.00000
  Ho3 Ho 0.14739 0.34576 0.29478 1.00000
  Ho4 Ho 0.14739 0.94902 0.29478 1.00000
  Ho5 Ho 0.50000 0.00000 0.00000 1.00000
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