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Tb5Dy2Mg

Alexandria ALEX

Alex-ID: agm003472007 · Space group: I4/mmm (#139)

Basic Information

Formula
Tb5Dy2Mg
Alex-ID
agm003472007
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.21
ų
Cell a
7.0343
Å
Cell b
7.0345
Å
Cell c
7.0207
Å
α angle
120.05
°
β angle
120.06
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy2Mg
Tb
5.00 · 62.5%
Dy
2.00 · 25.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
0.0177
eV/atom
Corrected total energy
-33.8223
eV
Raw total energy
-33.8223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_414_spg107

Decomposition

TbDy5 TbDyMg Tb5Dy

Computed at

2022-03-24 05:49:50.024111

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: agm003472007).

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 agm003472007
data_agm003472007
_cell_length_a     7.03430
_cell_length_b     7.03449
_cell_length_c     7.02070
_cell_angle_alpha  120.05478
_cell_angle_beta   120.05538
_cell_angle_gamma  90.01303
_cell_volume       245.21323
_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 0.72215 0.22209 0.94423 1.00000
  Tb2 Tb 0.22222 0.22222 0.94454 1.00000
  Tb3 Tb 0.72193 0.72194 0.94387 1.00000
  Tb4 Tb 0.22208 0.72212 0.94418 1.00000
  Tb5 Tb 0.72208 0.72208 0.44414 1.00000
  Dy1 Dy 0.22198 0.72230 0.44420 1.00000
  Dy2 Dy 0.72228 0.22197 0.44421 1.00000
  Mg1 Mg 0.22228 0.22228 0.44464 1.00000
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