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Tb2Dy2Mg

Alexandria ALEX

Alex-ID: agm003393752 · Space group: I4_1/amd (#141)

Alexandria Database API

Basic Information

Formula
Tb2Dy2Mg
Alex-ID
agm003393752
Elements
3
Sites
10
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
328.78
ų
Cell a
5.0840
Å
Cell b
5.0840
Å
Cell c
13.2184
Å
α angle
101.09
°
β angle
101.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy2Mg
Tb
4.00 · 40.0%
Dy
4.00 · 40.0%
Mg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2444
eV/atom
Formation energy
0.2041
eV/atom
Corrected total energy
-38.0920
eV
Raw total energy
-38.0919
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
16.9747
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2_108_spg141

Decomposition

TbDy5 TbDyMg Tb5Dy

Computed at

2022-02-11 04:18:00.538337

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: agm003393752).

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 agm003393752
data_agm003393752
_cell_length_a     5.08396
_cell_length_b     5.08396
_cell_length_c     13.21844
_cell_angle_alpha  101.08737
_cell_angle_beta   101.08737
_cell_angle_gamma  90.00000
_cell_volume       328.77540
_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 0.82492 0.82492 0.64983 1.00000
  Tb2 Tb 0.57492 0.07492 0.14983 1.00000
  Tb3 Tb 0.92508 0.42508 0.85017 1.00000
  Tb4 Tb 0.17508 0.17508 0.35017 1.00000
  Dy1 Dy 0.42006 0.92006 0.84012 1.00000
  Dy2 Dy 0.67006 0.67006 0.34012 1.00000
  Dy3 Dy 0.32994 0.32994 0.65988 1.00000
  Dy4 Dy 0.07994 0.57994 0.15988 1.00000
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mg2 Mg 0.25000 0.75000 0.50000 1.00000
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