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TbNd2Dy4Mg

Alexandria ALEX

Alex-ID: agm004864136 · Space group: P4/mmm (#123)

Basic Information

Formula
TbNd2Dy4Mg
Alex-ID
agm004864136
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
252.47
ų
Cell a
4.9784
Å
Cell b
4.9905
Å
Cell c
11.3205
Å
α angle
63.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd2Dy4Mg
Tb
1.00 · 12.5%
Nd
2.00 · 25.0%
Dy
4.00 · 50.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-33.9510
eV
Raw total energy
-33.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0933
Total magnetisation
-0.0007
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

TbDy5 TbNd3Dy4 Tb5Nd3 NdMg

Computed at

2023-01-26 06:56:56.583109

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: agm004864136).

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 agm004864136
data_agm004864136
_cell_length_a     4.97843
_cell_length_b     4.99049
_cell_length_c     11.32053
_cell_angle_alpha  63.84871
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99966
_cell_volume       252.46522
_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 0.00000 0.49999 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 1.00000 1.00000
  Nd2 Nd 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.74903 0.75140 1.00000
  Dy2 Dy 1.00000 0.25097 0.24859 1.00000
  Dy3 Dy 0.50000 0.75054 0.24886 1.00000
  Dy4 Dy 0.50000 0.24946 0.75114 1.00000
  Mg1 Mg 0.50000 0.50000 1.00000 1.00000
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