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TbNd3Mg4

Alexandria ALEX

Alex-ID: agm044124580 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
TbNd3Mg4
Alex-ID
agm044124580
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
231.14
ų
Cell a
9.4746
Å
Cell b
9.4746
Å
Cell c
9.4746
Å
α angle
33.53
°
β angle
33.53
°
γ angle
33.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNd3Mg4
Tb
1.00 · 12.5%
Nd
3.00 · 37.5%
Mg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.1009
eV/atom
Corrected total energy
-26.1351
eV
Raw total energy
-26.1351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
9.8102
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_410_spg12

Decomposition

TbNd5Mg6 TbNd2Mg3

Computed at

2024-10-27 03:11:03.362644

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: agm044124580).

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 agm044124580
data_agm044124580
_cell_length_a     9.47455
_cell_length_b     9.47455
_cell_length_c     9.47455
_cell_angle_alpha  33.53035
_cell_angle_beta   33.53035
_cell_angle_gamma  33.53035
_cell_volume       231.13902
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.75146 0.75146 0.75146 1.00000
  Nd3 Nd 0.24854 0.24854 0.24854 1.00000
  Mg1 Mg 0.37554 0.37554 0.37554 1.00000
  Mg2 Mg 0.87445 0.87445 0.87445 1.00000
  Mg3 Mg 0.12555 0.12555 0.12555 1.00000
  Mg4 Mg 0.62446 0.62446 0.62446 1.00000
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