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Tb2Nd5Sm12

Alexandria ALEX

Alex-ID: agm005644014 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Nd5Sm12
Alex-ID
agm005644014
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
649.54
ų
Cell a
6.2527
Å
Cell b
10.7865
Å
Cell c
10.7871
Å
α angle
66.37
°
β angle
79.16
°
γ angle
79.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Nd5Sm12
Tb
2.00 · 10.5%
Nd
5.00 · 26.3%
Sm
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1044
eV/atom
Formation energy
0.1028
eV/atom
Corrected total energy
-87.8561
eV
Raw total energy
-87.8561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_43_spg12

Decomposition

Nd3Sm5 NdSm5 Tb4Nd3Sm

Computed at

2023-06-27 13:40:21.344674

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: agm005644014).

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 agm005644014
data_agm005644014
_cell_length_a     6.25274
_cell_length_b     10.78651
_cell_length_c     10.78714
_cell_angle_alpha  66.37439
_cell_angle_beta   79.16228
_cell_angle_gamma  79.17529
_cell_volume       649.54036
_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 1.00000 0.22800 0.77200 1.00000
  Tb2 Tb 0.00000 0.77200 0.22800 1.00000
  Nd1 Nd 0.44794 0.21429 0.21429 1.00000
  Nd2 Nd 0.85831 0.32427 0.32427 1.00000
  Nd3 Nd 0.50000 0.00000 0.00000 1.00000
  Nd4 Nd 0.14169 0.67573 0.67573 1.00000
  Nd5 Nd 0.55206 0.78571 0.78571 1.00000
  Sm1 Sm 0.99571 0.87975 0.87975 1.00000
  Sm2 Sm 0.19999 0.54817 0.05712 1.00000
  Sm3 Sm 0.19999 0.05712 0.54817 1.00000
  Sm4 Sm 0.61817 0.64348 0.15127 1.00000
  Sm5 Sm 0.61817 0.15127 0.64348 1.00000
  Sm6 Sm 0.27441 0.44715 0.44715 1.00000
  Sm7 Sm 0.72559 0.55285 0.55285 1.00000
  Sm8 Sm 0.38183 0.35652 0.84873 1.00000
  Sm9 Sm 0.38183 0.84873 0.35652 1.00000
  Sm10 Sm 0.80001 0.45183 0.94288 1.00000
  Sm11 Sm 0.80001 0.94288 0.45183 1.00000
  Sm12 Sm 0.00429 0.12025 0.12025 1.00000
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