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Tb4Dy4Y3

Alexandria ALEX

Alex-ID: agm005693144 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Tb4Dy4Y3
Alex-ID
agm005693144
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
362.16
ų
Cell a
3.5526
Å
Cell b
11.1718
Å
Cell c
10.8453
Å
α angle
121.00
°
β angle
99.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy4Y3
Tb
4.00 · 36.4%
Dy
4.00 · 36.4%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
0.1765
eV/atom
Corrected total energy
-54.3917
eV
Raw total energy
-54.3917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7681
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B4C4_216_spg71

Decomposition

DyY5 Tb5Dy TbDy5

Computed at

2023-06-30 00:19:59.084096

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: agm005693144).

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 agm005693144
data_agm005693144
_cell_length_a     3.55260
_cell_length_b     11.17179
_cell_length_c     10.84529
_cell_angle_alpha  121.00108
_cell_angle_beta   99.42659
_cell_angle_gamma  90.00001
_cell_volume       362.15560
_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 0.66920 0.43343 0.33839 1.00000
  Tb2 Tb 0.33080 0.09504 0.66161 1.00000
  Tb3 Tb 0.33080 0.56657 0.66161 1.00000
  Tb4 Tb 0.66920 0.90496 0.33839 1.00000
  Dy1 Dy 0.77225 0.27225 0.54451 1.00000
  Dy2 Dy 0.22775 0.72775 0.45549 1.00000
  Dy3 Dy 0.50000 0.79160 1.00000 1.00000
  Dy4 Dy 0.50000 0.20840 0.00000 1.00000
  Y1 Y 0.89435 0.89435 0.78869 1.00000
  Y2 Y 0.10565 0.10565 0.21131 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
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