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Tb5Dy2Mg5

Alexandria ALEX

Alex-ID: agm003374680 · Space group: C2/m (#12)

Basic Information

Formula
Tb5Dy2Mg5
Alex-ID
agm003374680
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
341.00
ų
Cell a
5.2950
Å
Cell b
6.5923
Å
Cell c
11.3572
Å
α angle
108.33
°
β angle
90.00
°
γ angle
113.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5Dy2Mg5
Tb
5.00 · 41.7%
Dy
2.00 · 16.7%
Mg
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
0.0092
eV/atom
Corrected total energy
-40.2316
eV
Raw total energy
-40.2316
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4658
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

TbDyMg2 TbDyMg Tb2Mg

Computed at

2022-02-08 19:54:24.173683

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: agm003374680).

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 agm003374680
data_agm003374680
_cell_length_a     5.29503
_cell_length_b     6.59231
_cell_length_c     11.35723
_cell_angle_alpha  108.32573
_cell_angle_beta   90.00000
_cell_angle_gamma  113.67868
_cell_volume       340.99736
_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 0.50000 0.00000 0.50000 1.00000
  Tb2 Tb 0.65805 0.31610 0.98171 1.00000
  Tb3 Tb 0.60496 0.20992 0.25475 1.00000
  Tb4 Tb 0.39504 0.79008 0.74525 1.00000
  Tb5 Tb 0.34195 0.68390 0.01829 1.00000
  Dy1 Dy 0.08906 0.17812 0.74160 1.00000
  Dy2 Dy 0.91094 0.82188 0.25840 1.00000
  Mg1 Mg 0.17365 0.34731 0.47673 1.00000
  Mg2 Mg 0.75664 0.51328 0.75944 1.00000
  Mg3 Mg 0.24336 0.48672 0.24056 1.00000
  Mg4 Mg 0.82635 0.65269 0.52327 1.00000
  Mg5 Mg 0.00000 0.00000 0.00000 1.00000
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