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Tb2SmYAl2

Alexandria ALEX

Alex-ID: agm047439751 · Space group: Pmc2_1 (#26)

Basic Information

Formula
Tb2SmYAl2
Alex-ID
agm047439751
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
324.89
ų
Cell a
5.1382
Å
Cell b
6.5853
Å
Cell c
9.6017
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmYAl2
Tb
4.00 · 33.3%
Sm
2.00 · 16.7%
Y
2.00 · 16.7%
Al
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-0.2829
eV/atom
Corrected total energy
-59.2800
eV
Raw total energy
-59.2800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
10.6076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_30_spg26

Decomposition

TbAl Tb2Al Y2Al Sm

Computed at

2024-11-09 09:43:13.368628

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: agm047439751).

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 agm047439751
data_agm047439751
_cell_length_a     5.13816
_cell_length_b     6.58530
_cell_length_c     9.60174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       324.88765
_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 0.03711 0.54408 1.00000
  Tb2 Tb 0.00000 0.32391 0.67507 1.00000
  Tb3 Tb 0.50000 0.53711 0.45592 1.00000
  Tb4 Tb 0.00000 0.82391 0.32493 1.00000
  Sm1 Sm 0.00000 0.97618 0.95728 1.00000
  Sm2 Sm 0.00000 0.47618 0.04272 1.00000
  Y1 Y 0.50000 0.19179 0.17932 1.00000
  Y2 Y 0.50000 0.69179 0.82068 1.00000
  Al1 Al 0.00000 0.30087 0.35470 1.00000
  Al2 Al 0.50000 0.21575 0.85334 1.00000
  Al3 Al 0.00000 0.80087 0.64530 1.00000
  Al4 Al 0.50000 0.71575 0.14666 1.00000
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