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Tb4Nd2Mg

Alexandria ALEX

Alex-ID: agm005890575 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb4Nd2Mg
Alex-ID
agm005890575
Elements
3
Sites
14
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
459.06
ų
Cell a
12.5918
Å
Cell b
6.5079
Å
Cell c
6.2961
Å
α angle
117.16
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Nd2Mg
Tb
8.00 · 57.1%
Nd
4.00 · 28.6%
Mg
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1858
eV/atom
Formation energy
0.1533
eV/atom
Corrected total energy
-57.1909
eV
Raw total energy
-57.1909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0215
eV
DOS at Fermi level
19.2153
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_2476_spg64

Decomposition

Tb5Nd TbNd2Mg3 Tb5Nd3

Computed at

2023-10-13 22:47:25

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: agm005890575).

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 agm005890575
data_agm005890575
_cell_length_a     12.59179
_cell_length_b     6.50790
_cell_length_c     6.29611
_cell_angle_alpha  117.15707
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       459.06416
_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 0.72752 0.82196 0.08331 1.00000
  Tb2 Tb 0.83162 0.85133 0.57315 1.00000
  Tb3 Tb 0.66838 0.35133 0.57315 1.00000
  Tb4 Tb 0.77248 0.32196 0.08331 1.00000
  Tb5 Tb 0.22752 0.67804 0.91669 1.00000
  Tb6 Tb 0.33162 0.64867 0.42685 1.00000
  Tb7 Tb 0.16838 0.14867 0.42685 1.00000
  Tb8 Tb 0.27248 0.17804 0.91669 1.00000
  Nd1 Nd 0.06448 0.59366 0.31119 1.00000
  Nd2 Nd 0.93552 0.40634 0.68881 1.00000
  Nd3 Nd 0.56448 0.90634 0.68881 1.00000
  Nd4 Nd 0.43552 0.09366 0.31119 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50000 0.50000 0.00000 1.00000
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