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Tb4Nd4Ho

Alexandria ALEX

Alex-ID: agm006027293 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Nd4Ho
Alex-ID
agm006027293
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
299.63
ų
Cell a
6.2429
Å
Cell b
6.2389
Å
Cell c
11.9818
Å
α angle
85.18
°
β angle
64.27
°
γ angle
48.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd4Ho
Tb
4.00 · 44.4%
Nd
4.00 · 44.4%
Ho
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
0.0188
eV/atom
Corrected total energy
-42.0285
eV
Raw total energy
-42.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_350_spg12

Decomposition

Tb5Ho Tb5Nd3 Tb2Nd3Ho

Computed at

2023-08-11 11:22:21.306584

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: agm006027293).

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 agm006027293
data_agm006027293
_cell_length_a     6.24287
_cell_length_b     6.23887
_cell_length_c     11.98182
_cell_angle_alpha  85.17972
_cell_angle_beta   64.26583
_cell_angle_gamma  48.41059
_cell_volume       299.63043
_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 0.60892 0.55594 0.22352 1.00000
  Tb2 Tb 0.72029 0.11202 0.44579 1.00000
  Tb3 Tb 0.39108 0.44406 0.77648 1.00000
  Tb4 Tb 0.27971 0.88798 0.55421 1.00000
  Nd1 Nd 0.16689 0.33215 0.33269 1.00000
  Nd2 Nd 0.83311 0.66785 0.66731 1.00000
  Nd3 Nd 0.94388 0.22239 0.88917 1.00000
  Nd4 Nd 0.05612 0.77761 0.11083 1.00000
  Ho1 Ho 0.50000 0.00000 0.00000 1.00000
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