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TbSm14Sc

Alexandria ALEX

Alex-ID: agm005776396 · Space group: P4/mmm (#123)

Basic Information

Formula
TbSm14Sc
Alex-ID
agm005776396
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
528.72
ų
Cell a
7.2144
Å
Cell b
7.2144
Å
Cell c
10.1585
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm14Sc
Tb
1.00 · 6.3%
Sm
14.00 · 87.5%
Sc
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-76.6518
eV
Raw total energy
-76.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
23.4593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC14_14_spg123

Decomposition

Tb2Sm Sm Sc

Computed at

2023-07-19 03:25:23.947457

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: agm005776396).

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 agm005776396
data_agm005776396
_cell_length_a     7.21439
_cell_length_b     7.21439
_cell_length_c     10.15851
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.02329
_cell_volume       528.72344
_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 0.37484 0.62516 1.00000 1.00000
  Sm1 Sm 0.37505 0.62495 0.50000 1.00000
  Sm2 Sm 0.87490 0.12510 0.50000 1.00000
  Sm3 Sm 0.87454 0.62452 0.00000 1.00000
  Sm4 Sm 0.87525 0.62530 0.50000 1.00000
  Sm5 Sm 0.37548 0.12546 1.00000 1.00000
  Sm6 Sm 0.37470 0.12475 0.50000 1.00000
  Sm7 Sm 0.62696 0.87691 0.75368 1.00000
  Sm8 Sm 0.62696 0.87691 0.24632 1.00000
  Sm9 Sm 0.12309 0.37304 0.75368 1.00000
  Sm10 Sm 0.12309 0.37304 0.24632 1.00000
  Sm11 Sm 0.12284 0.87716 0.75401 1.00000
  Sm12 Sm 0.12284 0.87716 0.24599 1.00000
  Sm13 Sm 0.62717 0.37283 0.75341 1.00000
  Sm14 Sm 0.62717 0.37283 0.24659 1.00000
  Sc1 Sc 0.87510 0.12490 0.00000 1.00000
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