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Tb4Dy5Y2

Alexandria ALEX

Alex-ID: agm005641816 · Space group: C2/m (#12)

Basic Information

Formula
Tb4Dy5Y2
Alex-ID
agm005641816
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.32
ų
Cell a
3.5501
Å
Cell b
9.4062
Å
Cell c
11.7904
Å
α angle
106.42
°
β angle
81.42
°
γ angle
112.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy5Y2
Tb
4.00 · 36.4%
Dy
5.00 · 45.5%
Y
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-54.2667
eV
Raw total energy
-54.2667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_541_spg12

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-06-22 18:24:46.861233

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: agm005641816).

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 agm005641816
data_agm005641816
_cell_length_a     3.55012
_cell_length_b     9.40620
_cell_length_c     11.79039
_cell_angle_alpha  106.41700
_cell_angle_beta   81.41813
_cell_angle_gamma  112.18135
_cell_volume       349.31612
_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 0.77259 0.45493 0.36399 1.00000
  Tb2 Tb 0.31682 0.36244 0.09120 1.00000
  Tb3 Tb 0.22741 0.54507 0.63601 1.00000
  Tb4 Tb 0.68318 0.63756 0.90880 1.00000
  Dy1 Dy 0.95517 0.09160 0.27292 1.00000
  Dy2 Dy 0.04483 0.90840 0.72708 1.00000
  Dy3 Dy 0.59146 0.81947 0.45562 1.00000
  Dy4 Dy 0.50000 0.00000 0.00000 1.00000
  Dy5 Dy 0.40854 0.18053 0.54438 1.00000
  Y1 Y 0.86366 0.27251 0.81781 1.00000
  Y2 Y 0.13634 0.72749 0.18219 1.00000
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