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TbNdSm5Th2

Alexandria ALEX

Alex-ID: agm005177428 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
TbNdSm5Th2
Alex-ID
agm005177428
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
621.95
ų
Cell a
8.9267
Å
Cell b
8.9267
Å
Cell c
10.0380
Å
α angle
116.40
°
β angle
116.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdSm5Th2
Tb
2.00 · 11.1%
Nd
2.00 · 11.1%
Sm
10.00 · 55.6%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3341
eV/atom
Formation energy
0.3299
eV/atom
Corrected total energy
-89.7965
eV
Raw total energy
-89.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0299
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Nd3Sm5 NdSm5 Tb2Th3 SmTh4

Computed at

2023-01-16 14:21:19.154778

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: agm005177428).

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 agm005177428
data_agm005177428
_cell_length_a     8.92675
_cell_length_b     8.92675
_cell_length_c     10.03796
_cell_angle_alpha  116.40093
_cell_angle_beta   116.40093
_cell_angle_gamma  90.00000
_cell_volume       621.95132
_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 0.25000 0.75000 0.50000 1.00000
  Tb2 Tb 0.75000 0.25000 0.50000 1.00000
  Nd1 Nd 0.25000 0.25000 0.50000 1.00000
  Nd2 Nd 0.75000 0.75000 0.50000 1.00000
  Sm1 Sm 0.92943 0.42943 0.27561 1.00000
  Sm2 Sm 0.65382 0.15382 0.72439 1.00000
  Sm3 Sm 0.07057 0.57057 0.72439 1.00000
  Sm4 Sm 0.15382 0.07057 0.72439 1.00000
  Sm5 Sm 0.57057 0.65382 0.72439 1.00000
  Sm6 Sm 0.84618 0.92943 0.27561 1.00000
  Sm7 Sm 0.42943 0.34618 0.27561 1.00000
  Sm8 Sm 0.34618 0.84618 0.27561 1.00000
  Sm9 Sm 0.50000 0.50000 0.00000 1.00000
  Sm10 Sm 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11904 0.38096 0.00000 1.00000
  Th2 Th 0.61904 0.11904 1.00000 1.00000
  Th3 Th 0.38096 0.88096 0.00000 1.00000
  Th4 Th 0.88096 0.61904 0.00000 1.00000
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