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Tb4CeSm

Alexandria ALEX

Alex-ID: agm005776438 · Space group: C2/m (#12)

Basic Information

Formula
Tb4CeSm
Alex-ID
agm005776438
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
195.13
ų
Cell a
3.3792
Å
Cell b
5.9688
Å
Cell c
11.4481
Å
α angle
116.98
°
β angle
90.00
°
γ angle
106.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4CeSm
Tb
4.00 · 66.7%
Ce
1.00 · 16.7%
Sm
1.00 · 16.7%

Energy & Stability

Energy above hull
0.2255
eV/atom
Formation energy
0.2230
eV/atom
Corrected total energy
-27.8486
eV
Raw total energy
-27.8486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
14.9981
Total magnetisation
1.3112
μB

Additional Information

Prototype ID

ABC4_1192_spg12

Decomposition

Tb5Sm Ce Tb2Sm

Computed at

2023-07-27 20:44:04.594807

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: agm005776438).

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 agm005776438
data_agm005776438
_cell_length_a     3.37921
_cell_length_b     5.96877
_cell_length_c     11.44811
_cell_angle_alpha  116.97504
_cell_angle_beta   89.99996
_cell_angle_gamma  106.44372
_cell_volume       195.12719
_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 0.15710 0.31421 0.84511 1.00000
  Tb2 Tb 0.84290 0.68579 0.15489 1.00000
  Tb3 Tb 0.65756 0.31513 0.34025 1.00000
  Tb4 Tb 0.34244 0.68487 0.65975 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
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