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Tb2(Dy3Er)3

Alexandria ALEX

Alex-ID: agm005616635 · Space group: P-1 (#2)

Basic Information

Formula
Tb2(Dy3Er)3
Alex-ID
agm005616635
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
446.31
ų
Cell a
6.1698
Å
Cell b
10.4161
Å
Cell c
13.4208
Å
α angle
40.40
°
β angle
55.02
°
γ angle
56.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2(Dy3Er)3
Tb
2.00 · 14.3%
Dy
9.00 · 64.3%
Er
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1270
eV/atom
Formation energy
0.1219
eV/atom
Corrected total energy
-62.6798
eV
Raw total energy
-62.6798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0218
eV
DOS at Fermi level
21.0049
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C9_180_spg2

Decomposition

Dy5Er4 Tb(DyEr3)2 TbDy5

Computed at

2023-06-15 03:23:55.781326

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: agm005616635).

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 agm005616635
data_agm005616635
_cell_length_a     6.16985
_cell_length_b     10.41609
_cell_length_c     13.42085
_cell_angle_alpha  40.40126
_cell_angle_beta   55.01867
_cell_angle_gamma  56.22380
_cell_volume       446.30540
_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 0.42080 0.33007 0.70145 1.00000
  Tb2 Tb 0.57921 0.66992 0.29855 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.40073 0.99159 0.69586 1.00000
  Dy3 Dy 0.59927 0.00841 0.30414 1.00000
  Dy4 Dy 0.73667 0.83463 0.91854 1.00000
  Dy5 Dy 0.26333 0.16537 0.08146 1.00000
  Dy6 Dy 0.01404 0.83909 0.49424 1.00000
  Dy7 Dy 0.98596 0.16091 0.50575 1.00000
  Dy8 Dy 0.80697 0.48583 0.89773 1.00000
  Dy9 Dy 0.19303 0.51417 0.10226 1.00000
  Er1 Er 0.00000 1.00000 0.00000 1.00000
  Er2 Er 0.63096 0.34524 0.27524 1.00000
  Er3 Er 0.36904 0.65476 0.72476 1.00000
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