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Tb5NdHo3

Alexandria ALEX

Alex-ID: agm005940323 · Space group: C2/c (#15)

Basic Information

Formula
Tb5NdHo3
Alex-ID
agm005940323
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
600.31
ų
Cell a
9.1917
Å
Cell b
9.1917
Å
Cell c
11.2385
Å
α angle
88.98
°
β angle
88.98
°
γ angle
39.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5NdHo3
Tb
10.00 · 55.6%
Nd
2.00 · 11.1%
Ho
6.00 · 33.3%

Energy & Stability

Energy above hull
0.3233
eV/atom
Formation energy
0.3175
eV/atom
Corrected total energy
-77.6248
eV
Raw total energy
-77.6248
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_393_spg15

Decomposition

TbNdHo4 Tb2Ho Tb2Nd3Ho

Computed at

2023-08-06 23:10:13.027480

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: agm005940323).

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 agm005940323
data_agm005940323
_cell_length_a     9.19171
_cell_length_b     9.19171
_cell_length_c     11.23851
_cell_angle_alpha  88.97806
_cell_angle_beta   88.97806
_cell_angle_gamma  39.22334
_cell_volume       600.31302
_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 0.39929 0.60071 0.75000 1.00000
  Tb2 Tb 0.88865 0.43849 0.92131 1.00000
  Tb3 Tb 0.61365 0.03437 0.24745 1.00000
  Tb4 Tb 0.11135 0.56151 0.07869 1.00000
  Tb5 Tb 0.96563 0.38635 0.25255 1.00000
  Tb6 Tb 0.60071 0.39929 0.25000 1.00000
  Tb7 Tb 0.43849 0.88865 0.42131 1.00000
  Tb8 Tb 0.56151 0.11135 0.57869 1.00000
  Tb9 Tb 0.03437 0.61365 0.74745 1.00000
  Tb10 Tb 0.38635 0.96563 0.75255 1.00000
  Nd1 Nd 0.87337 0.12663 0.75000 1.00000
  Nd2 Nd 0.12663 0.87337 0.25000 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.10148 0.56937 0.41710 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.89852 0.43063 0.58290 1.00000
  Ho5 Ho 0.56937 0.10148 0.91710 1.00000
  Ho6 Ho 0.43063 0.89852 0.08290 1.00000
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