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TbNd6Mg

Alexandria ALEX

Alex-ID: agm005773979 · Space group: I4/mmm (#139)

Basic Information

Formula
TbNd6Mg
Alex-ID
agm005773979
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.84
ų
Cell a
10.8289
Å
Cell b
10.8289
Å
Cell c
10.8289
Å
α angle
152.69
°
β angle
152.69
°
γ angle
39.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd6Mg
Tb
1.00 · 12.5%
Nd
6.00 · 75.0%
Mg
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0435
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-34.7318
eV
Raw total energy
-34.7318
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.1446
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

NdMg Tb5Nd3 Nd

Computed at

2023-07-30 14:12:40.307028

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: agm005773979).

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 agm005773979
data_agm005773979
_cell_length_a     10.82894
_cell_length_b     10.82894
_cell_length_c     10.82894
_cell_angle_alpha  152.69034
_cell_angle_beta   152.69034
_cell_angle_gamma  39.00602
_cell_volume       266.83679
_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 0.50000 0.00000 1.00000
  Nd1 Nd 0.25173 0.25173 0.00000 1.00000
  Nd2 Nd 0.87873 0.37873 0.50000 1.00000
  Nd3 Nd 0.37873 0.87873 0.50000 1.00000
  Nd4 Nd 0.12127 0.62127 0.50000 1.00000
  Nd5 Nd 0.74827 0.74827 0.00000 1.00000
  Nd6 Nd 0.62127 0.12127 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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