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Sr2Tb(AlZn)2

Alexandria ALEX

Alex-ID: agm023955866 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Tb(AlZn)2
Alex-ID
agm023955866
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
204.86
ų
Cell a
11.6918
Å
Cell b
11.6918
Å
Cell c
11.6918
Å
α angle
22.47
°
β angle
22.47
°
γ angle
22.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tb(AlZn)2
Sr
2.00 · 28.6%
Tb
1.00 · 14.3%
Al
2.00 · 28.6%
Zn
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
-0.3178
eV/atom
Corrected total energy
-20.2836
eV
Raw total energy
-20.2836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6426
Total magnetisation
-0.0009
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

SrZn TbAl2

Computed at

2025-04-17 14:03:03

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: agm023955866).

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 agm023955866
data_agm023955866
_cell_length_a     11.69184
_cell_length_b     11.69184
_cell_length_c     11.69184
_cell_angle_alpha  22.47446
_cell_angle_beta   22.47446
_cell_angle_gamma  22.47446
_cell_volume       204.85835
_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
  Sr1 Sr 0.88714 0.88714 0.88714 1.00000
  Sr2 Sr 0.11286 0.11286 0.11286 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28558 0.28558 0.28558 1.00000
  Al2 Al 0.71442 0.71442 0.71442 1.00000
  Zn1 Zn 0.37805 0.37805 0.37805 1.00000
  Zn2 Zn 0.62195 0.62195 0.62195 1.00000
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