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Tb4Dy3Er4

Alexandria ALEX

Alex-ID: agm005693382 · Space group: Immm (#71)

Basic Information

Formula
Tb4Dy3Er4
Alex-ID
agm005693382
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
352.27
ų
Cell a
3.5516
Å
Cell b
9.2813
Å
Cell c
11.7853
Å
α angle
113.19
°
β angle
98.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy3Er4
Tb
4.00 · 36.4%
Dy
3.00 · 27.3%
Er
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1419
eV/atom
Formation energy
0.1365
eV/atom
Corrected total energy
-49.0909
eV
Raw total energy
-49.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_146_spg12

Decomposition

Tb2DyEr6 TbDy5 Tb5Dy

Computed at

2023-06-30 01:12:57.406602

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: agm005693382).

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 agm005693382
data_agm005693382
_cell_length_a     3.55161
_cell_length_b     9.28129
_cell_length_c     11.78527
_cell_angle_alpha  113.18926
_cell_angle_beta   98.66330
_cell_angle_gamma  90.00001
_cell_volume       352.27143
_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 0.74172 0.24173 0.48346 1.00000
  Tb2 Tb 0.25828 0.75827 0.51654 1.00000
  Tb3 Tb 0.50000 0.81541 0.00000 1.00000
  Tb4 Tb 0.50000 0.18459 1.00000 1.00000
  Dy1 Dy 0.89091 0.89091 0.78181 1.00000
  Dy2 Dy 0.10909 0.10909 0.21819 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.64373 0.46542 0.28742 1.00000
  Er2 Er 0.35627 0.17799 0.71258 1.00000
  Er3 Er 0.35627 0.53458 0.71258 1.00000
  Er4 Er 0.64373 0.82201 0.28742 1.00000
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