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Tb2Nd2Mg5

Alexandria ALEX

Alex-ID: agm009208563 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd2Mg5
Alex-ID
agm009208563
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.89
ų
Cell a
6.3720
Å
Cell b
6.3720
Å
Cell c
10.1449
Å
α angle
57.36
°
β angle
57.36
°
γ angle
49.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Mg5
Tb
2.00 · 22.2%
Nd
2.00 · 22.2%
Mg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0761
eV/atom
Formation energy
-0.0299
eV/atom
Corrected total energy
-27.0512
eV
Raw total energy
-27.0512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
8.7756
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_222_spg12

Decomposition

TbNdMg2 NdMg3 TbMg

Computed at

2024-05-04 12:31:31.417093

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: agm009208563).

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 agm009208563
data_agm009208563
_cell_length_a     6.37202
_cell_length_b     6.37202
_cell_length_c     10.14492
_cell_angle_alpha  57.36420
_cell_angle_beta   57.36420
_cell_angle_gamma  49.46171
_cell_volume       251.88701
_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 0.32081 0.32081 0.06044 1.00000
  Tb2 Tb 0.67919 0.67919 0.93956 1.00000
  Nd1 Nd 0.63721 0.63721 0.62531 1.00000
  Nd2 Nd 0.36279 0.36279 0.37469 1.00000
  Mg1 Mg 0.00594 0.00594 0.84649 1.00000
  Mg2 Mg 0.68224 0.68224 0.28131 1.00000
  Mg3 Mg 0.31776 0.31776 0.71869 1.00000
  Mg4 Mg 0.99406 0.99406 0.15351 1.00000
  Mg5 Mg 0.00000 0.00000 0.50000 1.00000
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