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Tb2Nd3Ho2

Alexandria ALEX

Alex-ID: agm008702007 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd3Ho2
Alex-ID
agm008702007
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.12
ų
Cell a
6.2265
Å
Cell b
6.2265
Å
Cell c
10.8073
Å
α angle
84.45
°
β angle
95.55
°
γ angle
146.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3Ho2
Tb
2.00 · 28.6%
Nd
3.00 · 42.9%
Ho
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
0.0219
eV/atom
Corrected total energy
-32.5854
eV
Raw total energy
-32.5854
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_206_spg12

Decomposition

TbNdHo4 Nd2Ho7 Tb2Nd3Ho

Computed at

2025-05-07 03:11:21

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: agm008702007).

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 agm008702007
data_agm008702007
_cell_length_a     6.22652
_cell_length_b     6.22652
_cell_length_c     10.80728
_cell_angle_alpha  84.44993
_cell_angle_beta   95.55007
_cell_angle_gamma  146.32701
_cell_volume       231.12308
_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 0.42728 0.57272 0.71651 1.00000
  Tb2 Tb 0.57272 0.42728 0.28349 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.14239 0.85761 0.57249 1.00000
  Nd3 Nd 0.85761 0.14239 0.42751 1.00000
  Ho1 Ho 0.71418 0.28582 0.85968 1.00000
  Ho2 Ho 0.28582 0.71418 0.14032 1.00000
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