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Tb4Sm4Th3

Alexandria ALEX

Alex-ID: agm005704502 · Space group: Cmmm (#65)

Basic Information

Formula
Tb4Sm4Th3
Alex-ID
agm005704502
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
362.46
ų
Cell a
3.5760
Å
Cell b
5.7795
Å
Cell c
18.1332
Å
α angle
99.17
°
β angle
101.42
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm4Th3
Tb
4.00 · 36.4%
Sm
4.00 · 36.4%
Th
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0780
eV/atom
Formation energy
0.0719
eV/atom
Corrected total energy
-58.9000
eV
Raw total energy
-58.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.5146
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B4C4_75_spg12

Decomposition

Tb2Th3 Tb2Sm Sm

Computed at

2023-07-02 02:08:26.711250

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: agm005704502).

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 agm005704502
data_agm005704502
_cell_length_a     3.57600
_cell_length_b     5.77946
_cell_length_c     18.13321
_cell_angle_alpha  99.17126
_cell_angle_beta   101.41710
_cell_angle_gamma  90.00397
_cell_volume       362.46013
_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 0.59259 0.54626 0.09172 1.00000
  Tb2 Tb 0.40741 0.45378 0.90831 1.00000
  Tb3 Tb 0.62257 0.81114 0.62271 1.00000
  Tb4 Tb 0.37739 0.18888 0.37727 1.00000
  Sm1 Sm 0.69453 0.09691 0.19366 1.00000
  Sm2 Sm 0.05933 0.28009 0.56078 1.00000
  Sm3 Sm 0.94065 0.71994 0.43923 1.00000
  Sm4 Sm 0.30542 0.90311 0.80632 1.00000
  Th1 Th 0.26452 0.63162 0.26306 1.00000
  Th2 Th 0.73544 0.36841 0.73693 1.00000
  Th3 Th 0.00000 0.00002 0.00001 1.00000
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