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Tb6Er2Zr

Alexandria ALEX

Alex-ID: agm005692195 · Space group: P-6m2 (#187)

Basic Information

Formula
Tb6Er2Zr
Alex-ID
agm005692195
Elements
3
Sites
9
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
279.26
ų
Cell a
3.5302
Å
Cell b
3.5302
Å
Cell c
25.8744
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6Er2Zr
Tb
6.00 · 66.7%
Er
2.00 · 22.2%
Zr
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
0.0768
eV/atom
Corrected total energy
-44.7768
eV
Raw total energy
-44.7768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
16.7157
Total magnetisation
0.1273
μB

Additional Information

Prototype ID

AB2C6_374_spg187

Decomposition

Tb5Er4 Tb5Er Zr

Computed at

2023-07-14 12:21:20.662541

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: agm005692195).

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 agm005692195
data_agm005692195
_cell_length_a     3.53022
_cell_length_b     3.53022
_cell_length_c     25.87440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       279.25788
_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 0.33333 0.66667 0.89920 1.00000
  Tb2 Tb 0.00000 0.00000 0.43280 1.00000
  Tb3 Tb 0.00000 0.00000 0.78518 1.00000
  Tb4 Tb 0.00000 0.00000 0.21482 1.00000
  Tb5 Tb 0.00000 0.00000 0.56720 1.00000
  Tb6 Tb 0.33333 0.66667 0.10080 1.00000
  Er1 Er 0.33333 0.66667 0.32507 1.00000
  Er2 Er 0.33333 0.66667 0.67493 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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