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Tb5(NdSm6)2

Alexandria ALEX

Alex-ID: agm005672846 · Space group: C2/m (#12)

Basic Information

Formula
Tb5(NdSm6)2
Alex-ID
agm005672846
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
646.95
ų
Cell a
10.1578
Å
Cell b
9.4956
Å
Cell c
7.9388
Å
α angle
89.49
°
β angle
90.00
°
γ angle
122.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb5(NdSm6)2
Tb
5.00 · 26.3%
Nd
2.00 · 10.5%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
0.1285
eV/atom
Corrected total energy
-86.9479
eV
Raw total energy
-86.9479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.1620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_38_spg12

Decomposition

NdSm5 Tb4NdSm3 Sm

Computed at

2023-06-26 01:46:49.276730

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: agm005672846).

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 agm005672846
data_agm005672846
_cell_length_a     10.15779
_cell_length_b     9.49557
_cell_length_c     7.93876
_cell_angle_alpha  89.48592
_cell_angle_beta   90.00000
_cell_angle_gamma  122.33508
_cell_volume       646.95041
_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 0.24674 0.49347 0.50986 1.00000
  Tb2 Tb 0.35273 0.70547 0.08248 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tb4 Tb 0.64727 0.29453 0.91752 1.00000
  Tb5 Tb 0.75326 0.50653 0.49014 1.00000
  Nd1 Nd 0.77561 0.00000 0.00000 1.00000
  Nd2 Nd 0.22439 0.00000 0.00000 1.00000
  Sm1 Sm 0.84127 0.68254 0.12141 1.00000
  Sm2 Sm 0.03914 0.61280 0.79452 1.00000
  Sm3 Sm 0.57366 0.61280 0.79452 1.00000
  Sm4 Sm 0.16850 0.78871 0.39031 1.00000
  Sm5 Sm 0.62021 0.78871 0.39031 1.00000
  Sm6 Sm 0.44864 0.89728 0.70976 1.00000
  Sm7 Sm 0.55136 0.10272 0.29024 1.00000
  Sm8 Sm 0.83150 0.21129 0.60969 1.00000
  Sm9 Sm 0.37979 0.21129 0.60969 1.00000
  Sm10 Sm 0.96086 0.38720 0.20548 1.00000
  Sm11 Sm 0.42634 0.38720 0.20548 1.00000
  Sm12 Sm 0.15873 0.31746 0.87859 1.00000
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