Navigation

HEAS Data Platform · Materials Science Database

TbHo4Zn

Alexandria ALEX

Alex-ID: agm003751696 · Space group: C2/c (#15)

Basic Information

Formula
TbHo4Zn
Alex-ID
agm003751696
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
345.61
ų
Cell a
6.1823
Å
Cell b
8.9518
Å
Cell c
8.0378
Å
α angle
114.34
°
β angle
100.08
°
γ angle
112.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo4Zn
Tb
2.00 · 16.7%
Ho
8.00 · 66.7%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1217
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-48.3997
eV
Raw total energy
-48.3997
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
16.2645
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1218_spg15

Decomposition

Tb2Ho7 Ho2Zn Tb2Ho

Computed at

2022-04-19 12:04:31.672398

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: agm003751696).

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 agm003751696
data_agm003751696
_cell_length_a     6.18231
_cell_length_b     8.95175
_cell_length_c     8.03780
_cell_angle_alpha  114.34097
_cell_angle_beta   100.08305
_cell_angle_gamma  112.09998
_cell_volume       345.60521
_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 0.34566 0.59566 0.19132 1.00000
  Tb2 Tb 0.65434 0.40434 0.80868 1.00000
  Ho1 Ho 0.03771 0.16307 0.77420 1.00000
  Ho2 Ho 0.76285 0.71425 0.63514 1.00000
  Ho3 Ho 0.23649 0.61112 0.77420 1.00000
  Ho4 Ho 0.37229 0.92089 0.63514 1.00000
  Ho5 Ho 0.62771 0.07911 0.36486 1.00000
  Ho6 Ho 0.76351 0.38888 0.22580 1.00000
  Ho7 Ho 0.23715 0.28575 0.36486 1.00000
  Ho8 Ho 0.96229 0.83693 0.22580 1.00000
  Zn1 Zn 0.24989 0.99989 0.99978 1.00000
  Zn2 Zn 0.75011 0.00011 0.00022 1.00000
Get direct link