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TbHf4Zn5

Alexandria ALEX

Alex-ID: agm006118064 · Space group: P4/mmm (#123)

Basic Information

Formula
TbHf4Zn5
Alex-ID
agm006118064
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
188.91
ų
Cell a
3.3531
Å
Cell b
3.3531
Å
Cell c
16.8015
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHf4Zn5
Tb
1.00 · 10.0%
Hf
4.00 · 40.0%
Zn
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0432
eV/atom
Formation energy
-0.2048
eV/atom
Corrected total energy
-52.8848
eV
Raw total energy
-52.8848
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6895
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Hf3Zn2 TbZn2 HfZn2

Computed at

2023-10-19 15:15:10

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: agm006118064).

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 agm006118064
data_agm006118064
_cell_length_a     3.35312
_cell_length_b     3.35312
_cell_length_c     16.80146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       188.90585
_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 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.20960 1.00000
  Hf2 Hf 0.00000 0.00000 0.40321 1.00000
  Hf3 Hf 0.00000 0.00000 0.59679 1.00000
  Hf4 Hf 0.00000 0.00000 0.79040 1.00000
  Zn1 Zn 0.50000 0.50000 0.11684 1.00000
  Zn2 Zn 0.50000 0.50000 0.30673 1.00000
  Zn3 Zn 0.50000 0.50000 0.50000 1.00000
  Zn4 Zn 0.50000 0.50000 0.69327 1.00000
  Zn5 Zn 0.50000 0.50000 0.88316 1.00000
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