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Tb4PmHo6

Alexandria ALEX

Alex-ID: agm003663978 · Space group: I-42m (#121)

Basic Information

Formula
Tb4PmHo6
Alex-ID
agm003663978
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
379.52
ų
Cell a
7.6564
Å
Cell b
7.6564
Å
Cell c
8.4394
Å
α angle
116.98
°
β angle
116.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4PmHo6
Tb
4.00 · 36.4%
Pm
1.00 · 9.1%
Ho
6.00 · 54.5%

Energy & Stability

Energy above hull
0.4542
eV/atom
Formation energy
0.4482
eV/atom
Corrected total energy
-45.8204
eV
Raw total energy
-45.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.5969
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

TbPmHo4 Tb2Ho7 Tb2Ho

Computed at

2022-04-08 12:34:26.434061

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: agm003663978).

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 agm003663978
data_agm003663978
_cell_length_a     7.65644
_cell_length_b     7.65644
_cell_length_c     8.43943
_cell_angle_alpha  116.97564
_cell_angle_beta   116.97564
_cell_angle_gamma  90.00000
_cell_volume       379.51643
_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 0.09231 0.75655 0.84886 1.00000
  Tb2 Tb 0.90769 0.90769 0.15114 1.00000
  Tb3 Tb 0.75655 0.09231 0.84886 1.00000
  Tb4 Tb 0.24345 0.24345 0.15114 1.00000
  Pm1 Pm 0.50000 0.50000 0.00000 1.00000
  Ho1 Ho 0.93298 0.43845 0.37143 1.00000
  Ho2 Ho 0.43845 0.93298 0.37143 1.00000
  Ho3 Ho 0.56155 0.56155 0.62857 1.00000
  Ho4 Ho 0.00000 0.50000 0.00000 1.00000
  Ho5 Ho 0.06702 0.06702 0.62857 1.00000
  Ho6 Ho 0.50000 0.00000 0.00000 1.00000
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