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Li2TbNd2Mg5

Alexandria ALEX

Alex-ID: agm005142665 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Li2TbNd2Mg5
Alex-ID
agm005142665
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
513.12
ų
Cell a
4.4633
Å
Cell b
10.7221
Å
Cell c
10.7221
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2TbNd2Mg5
Li
4.00 · 20.0%
Tb
2.00 · 10.0%
Nd
4.00 · 20.0%
Mg
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-0.0455
eV/atom
Corrected total energy
-52.8657
eV
Raw total energy
-52.8657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

TbNdMg2 Li3Mg NdMg3 TbNd2Mg3

Computed at

2022-07-14 21:22:52.751129

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: agm005142665).

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 agm005142665
data_agm005142665
_cell_length_a     4.46332
_cell_length_b     10.72210
_cell_length_c     10.72210
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       513.11844
_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
  Li1 Li 0.00000 0.11402 0.61402 1.00000
  Li2 Li 0.00000 0.88598 0.38598 1.00000
  Li3 Li 0.00000 0.61402 0.88598 1.00000
  Li4 Li 0.00000 0.38598 0.11402 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.00000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.68078 0.18078 1.00000
  Nd2 Nd 0.00000 0.31922 0.81922 1.00000
  Nd3 Nd 0.00000 0.18078 0.31922 1.00000
  Nd4 Nd 0.00000 0.81922 0.68078 1.00000
  Mg1 Mg 0.50000 0.21442 0.06136 1.00000
  Mg2 Mg 0.50000 0.78558 0.93864 1.00000
  Mg3 Mg 0.50000 0.06136 0.78558 1.00000
  Mg4 Mg 0.50000 0.71442 0.43864 1.00000
  Mg5 Mg 0.50000 0.93864 0.21442 1.00000
  Mg6 Mg 0.50000 0.28558 0.56136 1.00000
  Mg7 Mg 0.50000 0.56136 0.71442 1.00000
  Mg8 Mg 0.50000 0.43864 0.28558 1.00000
  Mg9 Mg 0.50000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
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