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Tb3Dy5Er3

Alexandria ALEX

Alex-ID: agm008370933 · Space group: P1 (#1)

Basic Information

Formula
Tb3Dy5Er3
Alex-ID
agm008370933
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
342.07
ų
Cell a
6.1169
Å
Cell b
6.1195
Å
Cell c
9.3313
Å
α angle
83.62
°
β angle
90.00
°
γ angle
80.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Dy5Er3
Tb
3.00 · 27.3%
Dy
5.00 · 45.5%
Er
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
0.0209
eV/atom
Corrected total energy
-50.3746
eV
Raw total energy
-50.3746
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.4669
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B3C5_215_spg1

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2024-05-10 18:00:41.401790

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: agm008370933).

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 agm008370933
data_agm008370933
_cell_length_a     6.11694
_cell_length_b     6.11950
_cell_length_c     9.33132
_cell_angle_alpha  83.62076
_cell_angle_beta   89.99756
_cell_angle_gamma  80.26349
_cell_volume       342.07025
_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 0.63671 0.09108 0.45432 1.00000
  Tb2 Tb 0.54542 0.63678 0.27248 1.00000
  Tb3 Tb 0.90925 0.45432 0.99992 1.00000
  Dy1 Dy 0.09126 0.36407 0.36308 1.00000
  Dy2 Dy 0.72712 0.54531 0.63671 1.00000
  Dy3 Dy 0.18167 0.81795 0.54593 1.00000
  Dy4 Dy 0.36307 0.72723 0.90945 1.00000
  Dy5 Dy 0.27270 0.27222 0.72754 1.00000
  Er1 Er 0.81780 0.99963 0.81871 1.00000
  Er2 Er 0.45503 0.18165 0.09058 1.00000
  Er3 Er 0.99995 0.90975 0.18129 1.00000
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