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Tb5(NdHo)2

Alexandria ALEX

Alex-ID: agm005563191 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(NdHo)2
Alex-ID
agm005563191
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.82
ų
Cell a
3.5004
Å
Cell b
8.2264
Å
Cell c
12.6025
Å
α angle
120.43
°
β angle
97.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(NdHo)2
Tb
5.00 · 55.6%
Nd
2.00 · 22.2%
Ho
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2375
eV/atom
Formation energy
0.2314
eV/atom
Corrected total energy
-39.7805
eV
Raw total energy
-39.7804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7417
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C5_540_spg12

Decomposition

Tb5Ho Tb2Ho Tb2Nd3Ho

Computed at

2023-06-03 01:27:12.549171

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: agm005563191).

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 agm005563191
data_agm005563191
_cell_length_a     3.50036
_cell_length_b     8.22645
_cell_length_c     12.60249
_cell_angle_alpha  120.42900
_cell_angle_beta   97.98272
_cell_angle_gamma  90.00010
_cell_volume       308.82408
_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 0.69042 0.84903 0.38084 1.00000
  Tb2 Tb 0.30958 0.15097 0.61916 1.00000
  Tb3 Tb 0.90485 0.54457 0.80970 1.00000
  Tb4 Tb 0.09515 0.45543 0.19030 1.00000
  Tb5 Tb 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.81967 0.78579 0.63933 1.00000
  Nd2 Nd 0.18033 0.21421 0.36067 1.00000
  Ho1 Ho 0.54741 0.73852 0.09483 1.00000
  Ho2 Ho 0.45259 0.26148 0.90517 1.00000
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