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Tb2Nd2Th2Mg

Alexandria ALEX

Alex-ID: agm017560880 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Th2Mg
Alex-ID
agm017560880
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
221.89
ų
Cell a
3.6282
Å
Cell b
3.6282
Å
Cell c
17.0508
Å
α angle
83.88
°
β angle
96.12
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Th2Mg
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Th
2.00 · 28.6%
Mg
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.0128
eV/atom
Corrected total energy
-35.3385
eV
Raw total energy
-35.3385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
7.6376
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

NdMg Tb5Nd3 Tb2Th3 Nd

Computed at

2025-05-19 17:48:57

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: agm017560880).

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 agm017560880
data_agm017560880
_cell_length_a     3.62821
_cell_length_b     3.62821
_cell_length_c     17.05080
_cell_angle_alpha  83.88391
_cell_angle_beta   96.11609
_cell_angle_gamma  89.97450
_cell_volume       221.89169
_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 0.43610 0.56390 0.37160 1.00000
  Tb2 Tb 0.56390 0.43610 0.62840 1.00000
  Nd1 Nd 0.29311 0.70689 0.08592 1.00000
  Nd2 Nd 0.70689 0.29311 0.91408 1.00000
  Th1 Th 0.13361 0.86639 0.76868 1.00000
  Th2 Th 0.86639 0.13361 0.23132 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
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