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Tb7(DyEr2)2

Alexandria ALEX

Alex-ID: agm005643004 · Space group: P-31m (#162)

Basic Information

Formula
Tb7(DyEr2)2
Alex-ID
agm005643004
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
414.74
ų
Cell a
6.0457
Å
Cell b
6.0457
Å
Cell c
13.1024
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb7(DyEr2)2
Tb
7.00 · 53.8%
Dy
2.00 · 15.4%
Er
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1839
eV/atom
Formation energy
0.1785
eV/atom
Corrected total energy
-57.5647
eV
Raw total energy
-57.5647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0893
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2023-06-15 09:50:01.895907

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: agm005643004).

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 agm005643004
data_agm005643004
_cell_length_a     6.04573
_cell_length_b     6.04573
_cell_length_c     13.10239
_cell_angle_alpha  89.99967
_cell_angle_beta   90.00055
_cell_angle_gamma  119.99999
_cell_volume       414.74328
_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 0.63895 0.78152 1.00000
  Tb2 Tb 1.00000 0.36105 0.21848 1.00000
  Tb3 Tb 0.00000 0.00000 0.00000 1.00000
  Tb4 Tb 0.63895 1.00000 0.78152 1.00000
  Tb5 Tb 0.36105 0.00000 0.21848 1.00000
  Tb6 Tb 0.63895 0.63895 0.21848 1.00000
  Tb7 Tb 0.36105 0.36105 0.78152 1.00000
  Dy1 Dy 0.66667 0.33333 0.00000 1.00000
  Dy2 Dy 0.33333 0.66667 0.00000 1.00000
  Er1 Er 0.00000 1.00000 0.60658 1.00000
  Er2 Er 1.00000 0.00000 0.39342 1.00000
  Er3 Er 0.66667 0.33333 0.50000 1.00000
  Er4 Er 0.33333 0.66667 0.50000 1.00000
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