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Tb6CeSm3

Alexandria ALEX

Alex-ID: agm003579072 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Tb6CeSm3
Alex-ID
agm003579072
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
653.35
ų
Cell a
3.5724
Å
Cell b
14.7469
Å
Cell c
14.9399
Å
α angle
123.89
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb6CeSm3
Tb
12.00 · 60.0%
Ce
2.00 · 10.0%
Sm
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
0.1046
eV/atom
Corrected total energy
-93.7053
eV
Raw total energy
-93.7053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
33.1907
Total magnetisation
1.9048
μB

Additional Information

Prototype ID

AB3C6_405_spg11

Decomposition

Ce Tb2Sm

Computed at

2022-03-28 22:00:42.363744

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: agm003579072).

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 agm003579072
data_agm003579072
_cell_length_a     3.57239
_cell_length_b     14.74689
_cell_length_c     14.93993
_cell_angle_alpha  123.88934
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       653.35157
_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 0.75000 0.54900 0.71995 1.00000
  Tb2 Tb 0.25000 0.45100 0.28005 1.00000
  Tb3 Tb 0.75000 0.92822 0.05238 1.00000
  Tb4 Tb 0.25000 0.07178 0.94762 1.00000
  Tb5 Tb 0.75000 0.31380 0.02605 1.00000
  Tb6 Tb 0.25000 0.68620 0.97395 1.00000
  Tb7 Tb 0.75000 0.83739 0.24051 1.00000
  Tb8 Tb 0.25000 0.16261 0.75949 1.00000
  Tb9 Tb 0.75000 0.09524 0.49908 1.00000
  Tb10 Tb 0.25000 0.90476 0.50092 1.00000
  Tb11 Tb 0.75000 0.62766 0.53948 1.00000
  Tb12 Tb 0.25000 0.37234 0.46052 1.00000
  Ce1 Ce 0.75000 0.91703 0.70542 1.00000
  Ce2 Ce 0.25000 0.08297 0.29458 1.00000
  Sm1 Sm 0.75000 0.42829 0.87766 1.00000
  Sm2 Sm 0.25000 0.57171 0.12234 1.00000
  Sm3 Sm 0.75000 0.67899 0.34962 1.00000
  Sm4 Sm 0.25000 0.32101 0.65038 1.00000
  Sm5 Sm 0.75000 0.21445 0.19821 1.00000
  Sm6 Sm 0.25000 0.78555 0.80179 1.00000
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