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Tb2NdMg3

Alexandria ALEX

Alex-ID: agm017489404 · Space group: Cmmm (#65)

Basic Information

Formula
Tb2NdMg3
Alex-ID
agm017489404
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
336.84
ų
Cell a
8.5922
Å
Cell b
8.5922
Å
Cell c
7.6010
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2NdMg3
Tb
4.00 · 33.3%
Nd
2.00 · 16.7%
Mg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.0922
eV/atom
Corrected total energy
-38.7486
eV
Raw total energy
-38.7486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
13.8716
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

TbNdMg2 TbMg

Computed at

2024-12-11 01:39:48

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: agm017489404).

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 agm017489404
data_agm017489404
_cell_length_a     8.59215
_cell_length_b     8.59215
_cell_length_c     7.60097
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.11027
_cell_volume       336.84095
_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 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.00000 0.50000 1.00000
  Tb3 Tb 0.33215 0.66785 0.50000 1.00000
  Tb4 Tb 0.66785 0.33215 0.50000 1.00000
  Nd1 Nd 0.33479 0.66521 0.00000 1.00000
  Nd2 Nd 0.66521 0.33479 0.00000 1.00000
  Mg1 Mg 0.83462 0.16538 0.74558 1.00000
  Mg2 Mg 0.50000 0.50000 0.25557 1.00000
  Mg3 Mg 0.16538 0.83462 0.25442 1.00000
  Mg4 Mg 0.83462 0.16538 0.25442 1.00000
  Mg5 Mg 0.16538 0.83462 0.74558 1.00000
  Mg6 Mg 0.50000 0.50000 0.74443 1.00000
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