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TbHo2Zr

Alexandria ALEX

Alex-ID: agm003624427 · Space group: P4/mmm (#123)

Basic Information

Formula
TbHo2Zr
Alex-ID
agm003624427
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
230.16
ų
Cell a
3.4176
Å
Cell b
6.8309
Å
Cell c
9.8587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbHo2Zr
Tb
2.00 · 25.0%
Ho
4.00 · 50.0%
Zr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0688
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-44.1504
eV
Raw total energy
-44.1504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.4657
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_980_spg123

Decomposition

Tb2Ho7 Tb2Ho Zr

Computed at

2022-04-30 02:31:07.539993

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: agm003624427).

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 agm003624427
data_agm003624427
_cell_length_a     3.41761
_cell_length_b     6.83093
_cell_length_c     9.85875
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99918
_cell_angle_gamma  90.00716
_cell_volume       230.15713
_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 0.97992 0.91750 0.57086 1.00000
  Tb2 Tb 0.97993 0.41993 0.57089 1.00000
  Ho1 Ho 0.48008 0.66874 0.84021 1.00000
  Ho2 Ho 0.47989 0.16874 0.30359 1.00000
  Ho3 Ho 0.47994 0.66872 0.30154 1.00000
  Ho4 Ho 0.47993 0.16872 0.83816 1.00000
  Zr1 Zr 0.97997 0.92288 0.07087 1.00000
  Zr2 Zr 0.98002 0.41460 0.07088 1.00000
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