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Tb2Nd3SmSb6

Alexandria ALEX

Alex-ID: agm040611256 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd3SmSb6
Alex-ID
agm040611256
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.16
ų
Cell a
10.0020
Å
Cell b
10.0020
Å
Cell c
8.9509
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd3SmSb6
Tb
2.00 · 16.7%
Nd
3.00 · 25.0%
Sm
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-1.1700
eV/atom
Corrected total energy
-67.0793
eV
Raw total energy
-67.0793
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.5520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_381_spg12

Decomposition

Nd3SmSb4 TbSb

Computed at

2025-01-19 05:17:38

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: agm040611256).

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 agm040611256
data_agm040611256
_cell_length_a     10.00200
_cell_length_b     10.00200
_cell_length_c     8.95094
_cell_angle_alpha  77.05938
_cell_angle_beta   102.94062
_cell_angle_gamma  154.13761
_cell_volume       380.15560
_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 0.16761 0.83239 0.33388 1.00000
  Tb2 Tb 0.83239 0.16761 0.66612 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83436 0.16564 0.16793 1.00000
  Nd3 Nd 0.16564 0.83436 0.83207 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sb1 Sb 0.33262 0.66738 0.42190 1.00000
  Sb2 Sb 0.33284 0.66716 0.91142 1.00000
  Sb3 Sb 0.66738 0.33262 0.57810 1.00000
  Sb4 Sb 0.99743 0.00257 0.74631 1.00000
  Sb5 Sb 0.00257 0.99743 0.25369 1.00000
  Sb6 Sb 0.66716 0.33284 0.08858 1.00000
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