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Tb8Nd3Ho4

Alexandria ALEX

Alex-ID: agm003385508 · Space group: C2/m (#12)

Basic Information

Formula
Tb8Nd3Ho4
Alex-ID
agm003385508
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.24
ų
Cell a
6.7678
Å
Cell b
9.2832
Å
Cell c
9.2832
Å
α angle
86.96
°
β angle
111.42
°
γ angle
111.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb8Nd3Ho4
Tb
8.00 · 53.3%
Nd
3.00 · 20.0%
Ho
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3963
eV/atom
Formation energy
0.3899
eV/atom
Corrected total energy
-63.8410
eV
Raw total energy
-63.8410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.9060
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C8_67_spg12

Decomposition

Tb2Ho Tb2Nd3Ho

Computed at

2022-03-13 10:06:54.119828

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: agm003385508).

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 agm003385508
data_agm003385508
_cell_length_a     6.76776
_cell_length_b     9.28318
_cell_length_c     9.28318
_cell_angle_alpha  86.96285
_cell_angle_beta   111.42254
_cell_angle_gamma  111.42254
_cell_volume       503.24246
_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 0.55519 0.27187 0.27187 1.00000
  Tb2 Tb 0.00000 0.64338 0.35662 1.00000
  Tb3 Tb 0.01641 0.25601 0.25601 1.00000
  Tb4 Tb 0.50000 0.74787 0.25213 1.00000
  Tb5 Tb 0.50000 0.25213 0.74787 1.00000
  Tb6 Tb 0.98359 0.74399 0.74399 1.00000
  Tb7 Tb 0.00000 0.35662 0.64338 1.00000
  Tb8 Tb 0.44481 0.72813 0.72813 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
  Ho2 Ho 0.00000 0.50000 0.00000 1.00000
  Ho3 Ho 0.00000 0.00000 0.00000 1.00000
  Ho4 Ho 0.00000 0.00000 0.50000 1.00000
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