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TbDy5Ho2Mg

Alexandria ALEX

Alex-ID: agm005163643 · Space group: Cmcm (#63)

Basic Information

Formula
TbDy5Ho2Mg
Alex-ID
agm005163643
Elements
4
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
563.97
ų
Cell a
5.3941
Å
Cell b
10.3345
Å
Cell c
10.4801
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy5Ho2Mg
Tb
2.00 · 11.1%
Dy
10.00 · 55.6%
Ho
4.00 · 22.2%
Mg
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1299
eV/atom
Formation energy
0.1058
eV/atom
Corrected total energy
-74.9013
eV
Raw total energy
-74.9013
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
24.2145
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_204_spg36

Decomposition

Dy2Ho7 TbHoMg TbDy5 DyHoMg

Computed at

2023-01-16 07:14:07.918141

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: agm005163643).

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 agm005163643
data_agm005163643
_cell_length_a     5.39407
_cell_length_b     10.33452
_cell_length_c     10.48010
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.12782
_cell_volume       563.96940
_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 0.79412 0.58824 0.50839 1.00000
  Tb2 Tb 0.20588 0.41176 0.00839 1.00000
  Dy1 Dy 0.38307 0.76614 0.00833 1.00000
  Dy2 Dy 0.71032 0.42064 0.80731 1.00000
  Dy3 Dy 0.49987 0.99973 0.75799 1.00000
  Dy4 Dy 0.29013 0.58025 0.70940 1.00000
  Dy5 Dy 0.98610 0.97219 0.50837 1.00000
  Dy6 Dy 0.61693 0.23386 0.50833 1.00000
  Dy7 Dy 0.28968 0.57936 0.30731 1.00000
  Dy8 Dy 0.50013 0.00027 0.25799 1.00000
  Dy9 Dy 0.70987 0.41975 0.20940 1.00000
  Dy10 Dy 0.01390 0.02781 0.00837 1.00000
  Ho1 Ho 0.88566 0.77131 0.79559 1.00000
  Ho2 Ho 0.11452 0.22905 0.72115 1.00000
  Ho3 Ho 0.11434 0.22869 0.29559 1.00000
  Ho4 Ho 0.88548 0.77095 0.22115 1.00000
  Mg1 Mg 0.59505 0.19010 0.00744 1.00000
  Mg2 Mg 0.40495 0.80990 0.50744 1.00000
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