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Tb4Sm2Sc5

Alexandria ALEX

Alex-ID: agm005677439 · Space group: P2/m (#10)

Basic Information

Formula
Tb4Sm2Sc5
Alex-ID
agm005677439
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
323.48
ų
Cell a
3.4465
Å
Cell b
8.7115
Å
Cell c
11.3912
Å
α angle
108.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4Sm2Sc5
Tb
4.00 · 36.4%
Sm
2.00 · 18.2%
Sc
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1420
eV/atom
Formation energy
0.1403
eV/atom
Corrected total energy
-58.0911
eV
Raw total energy
-58.0911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
13.9770
Total magnetisation
0.2834
μB

Additional Information

Prototype ID

A2B4C5_709_spg10

Decomposition

Tb2Sm Sc

Computed at

2023-06-22 14:07:21.790617

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: agm005677439).

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 agm005677439
data_agm005677439
_cell_length_a     3.44654
_cell_length_b     8.71151
_cell_length_c     11.39120
_cell_angle_alpha  108.94779
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       323.48373
_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 0.50000 0.24495 0.72319 1.00000
  Tb2 Tb 0.50000 0.74401 0.84775 1.00000
  Tb3 Tb 0.50000 0.75505 0.27681 1.00000
  Tb4 Tb 0.50000 0.25599 0.15225 1.00000
  Sm1 Sm 0.00000 0.86571 0.59310 1.00000
  Sm2 Sm 0.00000 0.13429 0.40690 1.00000
  Sc1 Sc 0.00000 0.50468 0.37071 1.00000
  Sc2 Sc 0.00000 0.91006 0.10053 1.00000
  Sc3 Sc 0.00000 0.50000 0.00000 1.00000
  Sc4 Sc 0.00000 0.08994 0.89947 1.00000
  Sc5 Sc 0.00000 0.49532 0.62929 1.00000
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