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TbNdHo4

Alexandria ALEX

Alex-ID: agm003738005 · Space group: C2/c (#15)

Basic Information

Formula
TbNdHo4
Alex-ID
agm003738005
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
381.51
ų
Cell a
6.1837
Å
Cell b
6.1837
Å
Cell c
12.0548
Å
α angle
104.80
°
β angle
104.80
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdHo4
Tb
2.00 · 16.7%
Nd
2.00 · 16.7%
Ho
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
0.0096
eV/atom
Corrected total energy
-55.3229
eV
Raw total energy
-55.3229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
15.5776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1166_spg15

Decomposition

TbNdHo4

Computed at

2022-04-18 18:18:47.301323

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: agm003738005).

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 agm003738005
data_agm003738005
_cell_length_a     6.18371
_cell_length_b     6.18374
_cell_length_c     12.05476
_cell_angle_alpha  104.80130
_cell_angle_beta   104.80135
_cell_angle_gamma  60.02101
_cell_volume       381.51133
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.08130 0.91870 0.25000 1.00000
  Nd2 Nd 0.91870 0.08130 0.75000 1.00000
  Ho1 Ho 0.25068 0.41619 0.75009 1.00000
  Ho2 Ho 0.16793 0.66437 0.49995 1.00000
  Ho3 Ho 0.83207 0.33563 0.50005 1.00000
  Ho4 Ho 0.41619 0.25067 0.25009 1.00000
  Ho5 Ho 0.58381 0.74933 0.74991 1.00000
  Ho6 Ho 0.33563 0.83207 0.00005 1.00000
  Ho7 Ho 0.66437 0.16793 0.99995 1.00000
  Ho8 Ho 0.74932 0.58381 0.24991 1.00000
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