Navigation

HEAS Data Platform · Materials Science Database

TbSm2YAg4

Alexandria ALEX

Alex-ID: agm024897116 · Space group: P4/mmm (#123)

Basic Information

Formula
TbSm2YAg4
Alex-ID
agm024897116
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
398.51
ų
Cell a
7.3633
Å
Cell b
7.3633
Å
Cell c
7.3501
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm2YAg4
Tb
2.00 · 12.5%
Sm
4.00 · 25.0%
Y
2.00 · 12.5%
Ag
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-0.2993
eV/atom
Corrected total energy
-68.6838
eV
Raw total energy
-68.6838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.2021
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

TbSm4Ag5 Tb4SmAg5 SmY4Ag5

Computed at

2025-01-07 05:43:36

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: agm024897116).

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 agm024897116
data_agm024897116
_cell_length_a     7.36332
_cell_length_b     7.36332
_cell_length_c     7.35005
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       398.50870
_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 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Ag1 Ag 0.74472 0.74472 0.75519 1.00000
  Ag2 Ag 0.25528 0.25528 0.75519 1.00000
  Ag3 Ag 0.74472 0.74472 0.24481 1.00000
  Ag4 Ag 0.25528 0.25528 0.24481 1.00000
  Ag5 Ag 0.74472 0.25528 0.24481 1.00000
  Ag6 Ag 0.74472 0.25528 0.75519 1.00000
  Ag7 Ag 0.25528 0.74472 0.24481 1.00000
  Ag8 Ag 0.25528 0.74472 0.75519 1.00000
Get direct link