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Sr2Tm(ZnPd)2

Alexandria ALEX

Alex-ID: agm024003471 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Tm(ZnPd)2
Alex-ID
agm024003471
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.93
ų
Cell a
11.3097
Å
Cell b
11.3097
Å
Cell c
11.3097
Å
α angle
23.01
°
β angle
23.01
°
γ angle
23.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Tm(ZnPd)2
Sr
2.00 · 28.6%
Tm
1.00 · 14.3%
Zn
2.00 · 28.6%
Pd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-24.9047
eV
Raw total energy
-24.9047
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3433
Total magnetisation
0.0019
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

TmZnPd Sr2ZnPd

Computed at

2025-04-19 22:44:04

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: agm024003471).

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 agm024003471
data_agm024003471
_cell_length_a     11.30966
_cell_length_b     11.30966
_cell_length_c     11.30966
_cell_angle_alpha  23.00624
_cell_angle_beta   23.00624
_cell_angle_gamma  23.00624
_cell_volume       193.93317
_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 0.89002 0.89002 0.89002 1.00000
  Sr2 Sr 0.10998 0.10998 0.10998 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.37980 0.37980 0.37980 1.00000
  Zn2 Zn 0.62020 0.62020 0.62020 1.00000
  Pd1 Pd 0.28769 0.28769 0.28769 1.00000
  Pd2 Pd 0.71231 0.71231 0.71231 1.00000
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