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Tb3DyMg4

Alexandria ALEX

Alex-ID: agm046906359 · Space group: Pmmm (#47)

Basic Information

Formula
Tb3DyMg4
Alex-ID
agm046906359
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
218.67
ų
Cell a
3.7699
Å
Cell b
5.3862
Å
Cell c
10.7692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3DyMg4
Tb
3.00 · 37.5%
Dy
1.00 · 12.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.0848
eV/atom
Corrected total energy
-25.5571
eV
Raw total energy
-25.5571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1016
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB3C4_1150_spg47

Decomposition

TbDyMg2 TbMg

Computed at

2024-11-15 06:48:26.473377

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: agm046906359).

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 agm046906359
data_agm046906359
_cell_length_a     3.76993
_cell_length_b     5.38618
_cell_length_c     10.76924
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.67498
_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 0.24992 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Tb3 Tb 0.50000 0.00000 0.75008 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.00000 0.50000 0.75056 1.00000
  Mg3 Mg 0.00000 0.00000 0.00000 1.00000
  Mg4 Mg 0.00000 0.50000 0.24944 1.00000
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