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Tb4Dy3Mg

Alexandria ALEX

Alex-ID: agm003552124 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Tb4Dy3Mg
Alex-ID
agm003552124
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
494.51
ų
Cell a
6.2000
Å
Cell b
7.0940
Å
Cell c
11.2431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Dy3Mg
Tb
8.00 · 50.0%
Dy
6.00 · 37.5%
Mg
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
0.0064
eV/atom
Corrected total energy
-67.7680
eV
Raw total energy
-67.7680
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
22.1585
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

TbDy5 TbDyMg Tb5Dy

Computed at

2022-03-22 18:34:55.660678

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: agm003552124).

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 agm003552124
data_agm003552124
_cell_length_a     6.20004
_cell_length_b     7.09402
_cell_length_c     11.24310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       494.50704
_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 0.16213 0.87687 0.00000 1.00000
  Tb2 Tb 0.64066 0.12613 0.00000 1.00000
  Tb3 Tb 0.98705 0.12800 0.24384 1.00000
  Tb4 Tb 0.48705 0.87200 0.25616 1.00000
  Tb5 Tb 0.14066 0.87387 0.50000 1.00000
  Tb6 Tb 0.66213 0.12313 0.50000 1.00000
  Tb7 Tb 0.48705 0.87200 0.74384 1.00000
  Tb8 Tb 0.98705 0.12800 0.75616 1.00000
  Dy1 Dy 0.63771 0.62767 0.00000 1.00000
  Dy2 Dy 0.97664 0.62207 0.24451 1.00000
  Dy3 Dy 0.47664 0.37793 0.25549 1.00000
  Dy4 Dy 0.13771 0.37233 0.50000 1.00000
  Dy5 Dy 0.47664 0.37793 0.74451 1.00000
  Dy6 Dy 0.97664 0.62207 0.75549 1.00000
  Mg1 Mg 0.14738 0.37968 0.00000 1.00000
  Mg2 Mg 0.64738 0.62032 0.50000 1.00000
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