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Tb4DyEr2

Alexandria ALEX

Alex-ID: agm013027873 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Tb4DyEr2
Alex-ID
agm013027873
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
220.61
ų
Cell a
19.8292
Å
Cell b
19.8292
Å
Cell c
19.8292
Å
α angle
10.40
°
β angle
10.40
°
γ angle
10.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4DyEr2
Tb
4.00 · 57.1%
Dy
1.00 · 14.3%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0313
eV/atom
Formation energy
0.0259
eV/atom
Corrected total energy
-32.0773
eV
Raw total energy
-32.0773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7005
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Tb2DyEr6 Tb5Dy

Computed at

2025-01-25 08:47:38

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: agm013027873).

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 agm013027873
data_agm013027873
_cell_length_a     19.82924
_cell_length_b     19.82924
_cell_length_c     19.82924
_cell_angle_alpha  10.39938
_cell_angle_beta   10.39938
_cell_angle_gamma  10.39938
_cell_volume       220.61471
_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 0.30974 0.30974 0.30974 1.00000
  Tb2 Tb 0.11890 0.11890 0.11890 1.00000
  Tb3 Tb 0.69026 0.69026 0.69026 1.00000
  Tb4 Tb 0.88110 0.88110 0.88110 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.40465 0.40465 0.40465 1.00000
  Er2 Er 0.59535 0.59535 0.59535 1.00000
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