Navigation

HEAS Data Platform · Materials Science Database

Tb3Nd6Mg

Alexandria ALEX

Alex-ID: agm005991670 · Space group: Pnnm (#58)

Alexandria Database API

Basic Information

Formula
Tb3Nd6Mg
Alex-ID
agm005991670
Elements
3
Sites
20
Space group
Pnnm (#58)
Crystal system
orthorhombic
Volume
677.58
ų
Cell a
5.3646
Å
Cell b
10.5312
Å
Cell c
11.9936
Å
α angle
90.00
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Nd6Mg
Tb
6.00 · 30.0%
Nd
12.00 · 60.0%
Mg
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
0.1227
eV/atom
Corrected total energy
-85.7966
eV
Raw total energy
-85.7966
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.5245
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_295_spg58

Decomposition

NdMg Tb5Nd3 Nd

Computed at

2023-09-17 20:25:42

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: agm005991670).

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 agm005991670
data_agm005991670
_cell_length_a     5.36459
_cell_length_b     10.53116
_cell_length_c     11.99359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.03702
_cell_angle_gamma  90.00000
_cell_volume       677.58172
_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 0.49990 0.11966 0.71631 1.00000
  Tb2 Tb 0.50000 0.50000 0.00000 1.00000
  Tb3 Tb 0.50010 0.88034 0.28369 1.00000
  Tb4 Tb 0.99990 0.38034 0.21631 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Tb6 Tb 0.00010 0.61966 0.78369 1.00000
  Nd1 Nd 0.50005 0.82639 0.91857 1.00000
  Nd2 Nd 0.49995 0.78817 0.61256 1.00000
  Nd3 Nd 0.49994 0.56859 0.25070 1.00000
  Nd4 Nd 0.50006 0.43141 0.74930 1.00000
  Nd5 Nd 0.50005 0.21183 0.38744 1.00000
  Nd6 Nd 0.49995 0.17361 0.08143 1.00000
  Nd7 Nd 0.00005 0.67361 0.41857 1.00000
  Nd8 Nd 0.99995 0.71183 0.11256 1.00000
  Nd9 Nd 0.99994 0.93141 0.75070 1.00000
  Nd10 Nd 0.00006 0.06859 0.24930 1.00000
  Nd11 Nd 0.00005 0.28817 0.88744 1.00000
  Nd12 Nd 0.99995 0.32639 0.58143 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
Get direct link