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TbNd6Mg5

Alexandria ALEX

Alex-ID: agm006136758 · Space group: Cmmm (#65)

Basic Information

Formula
TbNd6Mg5
Alex-ID
agm006136758
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
361.98
ų
Cell a
5.5316
Å
Cell b
7.8276
Å
Cell c
8.8040
Å
α angle
90.00
°
β angle
108.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd6Mg5
Nd
6.00 · 50.0%
Mg
5.00 · 41.7%
Tb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0334
eV/atom
Formation energy
-0.0552
eV/atom
Corrected total energy
-41.9019
eV
Raw total energy
-41.9019
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5420
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

NdMg Tb5Nd3 Nd

Computed at

2023-08-31 13:30:37.938564

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: agm006136758).

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 agm006136758
data_agm006136758
_cell_length_a     5.53162
_cell_length_b     7.82755
_cell_length_c     8.80400
_cell_angle_alpha  90.00072
_cell_angle_beta   108.27550
_cell_angle_gamma  89.99997
_cell_volume       361.97679
_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
  Nd1 Nd 0.83163 0.74747 0.65894 1.00000
  Nd2 Nd 0.83164 0.25249 0.65893 1.00000
  Nd3 Nd 0.50000 0.26170 0.99999 1.00000
  Nd4 Nd 0.50000 0.73830 0.00001 1.00000
  Nd5 Nd 0.16836 0.74751 0.34107 1.00000
  Nd6 Nd 0.16837 0.25253 0.34106 1.00000
  Mg1 Mg 0.66395 0.50000 0.33410 1.00000
  Mg2 Mg 0.34114 0.99998 0.67734 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.65886 0.00002 0.32266 1.00000
  Mg5 Mg 0.33605 0.50000 0.66590 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
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