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Tb2DyHoZn2

Alexandria ALEX

Alex-ID: agm046513612 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb2DyHoZn2
Alex-ID
agm046513612
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
308.90
ų
Cell a
5.0207
Å
Cell b
6.7719
Å
Cell c
9.0854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2DyHoZn2
Tb
4.00 · 33.3%
Dy
2.00 · 16.7%
Ho
2.00 · 16.7%
Zn
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.2236
eV/atom
Corrected total energy
-44.6899
eV
Raw total energy
-44.6899
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0566
eV
DOS at Fermi level
7.0180
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

Tb3HoZn4 TbHoZn DyHoZn2 Tb5Dy

Computed at

2025-01-01 12:13:50

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: agm046513612).

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 agm046513612
data_agm046513612
_cell_length_a     5.02070
_cell_length_b     6.77186
_cell_length_c     9.08543
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.89981
_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 0.50000 0.02203 0.94300 1.00000
  Tb2 Tb 0.00000 0.34132 0.82546 1.00000
  Tb3 Tb 0.50000 0.52203 0.05700 1.00000
  Tb4 Tb 0.00000 0.84132 0.17454 1.00000
  Dy1 Dy 0.00000 0.99222 0.55679 1.00000
  Dy2 Dy 0.00000 0.49222 0.44321 1.00000
  Ho1 Ho 0.50000 0.17494 0.32689 1.00000
  Ho2 Ho 0.50000 0.67494 0.67311 1.00000
  Zn1 Zn 0.00000 0.28019 0.15102 1.00000
  Zn2 Zn 0.50000 0.23600 0.64822 1.00000
  Zn3 Zn 0.00000 0.78019 0.84898 1.00000
  Zn4 Zn 0.50000 0.73600 0.35178 1.00000
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