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Tb2Nd2Sm2Th

Alexandria ALEX

Alex-ID: agm017691742 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tb2Nd2Sm2Th
Alex-ID
agm017691742
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
234.82
ų
Cell a
18.1209
Å
Cell b
18.1209
Å
Cell c
18.1209
Å
α angle
168.54
°
β angle
168.54
°
γ angle
16.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd2Sm2Th
Tb
2.00 · 28.6%
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
0.0272
eV/atom
Corrected total energy
-35.4887
eV
Raw total energy
-35.4887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
9.7700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_117_spg119

Decomposition

Nd3Sm5 Tb4Nd3Sm Tb2Th3

Computed at

2025-05-25 11:55:46

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: agm017691742).

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 agm017691742
data_agm017691742
_cell_length_a     18.12091
_cell_length_b     18.12091
_cell_length_c     18.12091
_cell_angle_alpha  168.54155
_cell_angle_beta   168.54155
_cell_angle_gamma  16.23193
_cell_volume       234.81541
_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 0.71494 0.71494 0.00000 1.00000
  Tb2 Tb 0.28506 0.28506 0.00000 1.00000
  Nd1 Nd 0.85587 0.85587 0.00000 1.00000
  Nd2 Nd 0.14413 0.14413 0.00000 1.00000
  Sm1 Sm 0.56818 0.56818 0.00000 1.00000
  Sm2 Sm 0.43182 0.43182 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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