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Tb(NdMg)3

Alexandria ALEX

Alex-ID: agm003545708 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb(NdMg)3
Alex-ID
agm003545708
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.25
ų
Cell a
6.5468
Å
Cell b
6.5468
Å
Cell c
10.7914
Å
α angle
90.77
°
β angle
90.77
°
γ angle
111.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(NdMg)3
Tb
2.00 · 14.3%
Nd
6.00 · 42.9%
Mg
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
0.0788
eV/atom
Corrected total energy
-46.3634
eV
Raw total energy
-46.3634
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
18.3410
Total magnetisation
1.6108
μB

Additional Information

Prototype ID

AB3C3_343_spg12

Decomposition

TbNd5Mg6 NdMg Tb5Nd3

Computed at

2022-04-03 03:01:54.267586

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: agm003545708).

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 agm003545708
data_agm003545708
_cell_length_a     6.54681
_cell_length_b     6.54681
_cell_length_c     10.79138
_cell_angle_alpha  90.76607
_cell_angle_beta   90.76607
_cell_angle_gamma  111.14837
_cell_volume       431.25387
_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 0.71348 0.71348 0.99148 1.00000
  Tb2 Tb 0.28652 0.28652 0.00852 1.00000
  Nd1 Nd 0.52926 0.52926 0.32927 1.00000
  Nd2 Nd 0.17442 0.82558 0.50000 1.00000
  Nd3 Nd 0.82558 0.17442 0.50000 1.00000
  Nd4 Nd 0.22485 0.77515 0.00000 1.00000
  Nd5 Nd 0.77515 0.22485 0.00000 1.00000
  Nd6 Nd 0.47074 0.47074 0.67073 1.00000
  Mg1 Mg 0.00013 0.00013 0.23997 1.00000
  Mg2 Mg 0.98469 0.50013 0.75121 1.00000
  Mg3 Mg 0.50013 0.98469 0.75121 1.00000
  Mg4 Mg 0.01531 0.49987 0.24879 1.00000
  Mg5 Mg 0.49987 0.01531 0.24879 1.00000
  Mg6 Mg 0.99987 0.99987 0.76003 1.00000
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