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Tb2Ho4Zr

Alexandria ALEX

Alex-ID: agm006065331 · Space group: P3m1 (#156)

Basic Information

Formula
Tb2Ho4Zr
Alex-ID
agm006065331
Elements
3
Sites
7
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
209.74
ų
Cell a
3.5101
Å
Cell b
3.5103
Å
Cell c
19.6554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Ho4Zr
Tb
2.00 · 28.6%
Ho
4.00 · 57.1%
Zr
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
0.0375
eV/atom
Corrected total energy
-35.8641
eV
Raw total energy
-35.8641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
9.0363
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2681_spg156

Decomposition

Tb2Ho7 Tb2Ho Zr

Computed at

2023-10-16 15:23:35

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: agm006065331).

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 agm006065331
data_agm006065331
_cell_length_a     3.51014
_cell_length_b     3.51026
_cell_length_c     19.65539
_cell_angle_alpha  89.99840
_cell_angle_beta   89.99993
_cell_angle_gamma  119.99869
_cell_volume       209.74042
_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 0.71540 0.43080 0.09403 1.00000
  Tb2 Tb 0.71423 0.42846 0.38515 1.00000
  Ho1 Ho 0.04828 0.09655 0.94864 1.00000
  Ho2 Ho 0.38044 0.76088 0.53461 1.00000
  Ho3 Ho 0.04844 0.09688 0.24026 1.00000
  Ho4 Ho 0.38081 0.76162 0.79931 1.00000
  Zr1 Zr 0.71381 0.42761 0.66602 1.00000
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