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Tb2Nd2Ho5

Alexandria ALEX

Alex-ID: agm005563192 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd2Ho5
Alex-ID
agm005563192
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.76
ų
Cell a
3.4900
Å
Cell b
8.2218
Å
Cell c
12.5420
Å
α angle
120.58
°
β angle
98.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Ho5
Tb
2.00 · 22.2%
Nd
2.00 · 22.2%
Ho
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2405
eV/atom
Formation energy
0.2346
eV/atom
Corrected total energy
-39.5905
eV
Raw total energy
-39.5905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9405
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

TbNdHo4 Tb2Ho Tb2Nd3Ho

Computed at

2023-06-03 01:23:51.666355

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: agm005563192).

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 agm005563192
data_agm005563192
_cell_length_a     3.48999
_cell_length_b     8.22183
_cell_length_c     12.54199
_cell_angle_alpha  120.57771
_cell_angle_beta   97.99743
_cell_angle_gamma  90.00036
_cell_volume       305.76336
_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 0.54689 0.73833 0.09379 1.00000
  Tb2 Tb 0.45311 0.26167 0.90621 1.00000
  Nd1 Nd 0.81794 0.78060 0.63589 1.00000
  Nd2 Nd 0.18206 0.21940 0.36411 1.00000
  Ho1 Ho 0.69051 0.85155 0.38102 1.00000
  Ho2 Ho 0.30949 0.14845 0.61898 1.00000
  Ho3 Ho 0.90339 0.54121 0.80676 1.00000
  Ho4 Ho 0.09661 0.45879 0.19324 1.00000
  Ho5 Ho 0.00000 0.00000 0.00000 1.00000
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