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Sr2TbCd2

Alexandria ALEX

Alex-ID: agm042175378 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr2TbCd2
Alex-ID
agm042175378
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
171.23
ų
Cell a
3.9429
Å
Cell b
3.9429
Å
Cell c
11.3640
Å
α angle
79.97
°
β angle
100.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2TbCd2
Sr
2.00 · 40.0%
Tb
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.2446
eV/atom
Corrected total energy
-11.0813
eV
Raw total energy
-11.0813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8958
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2265_spg2

Decomposition

Tb3Cd2 Sr3Cd2

Computed at

2025-04-15 03:03:21

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: agm042175378).

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 agm042175378
data_agm042175378
_cell_length_a     3.94293
_cell_length_b     3.94293
_cell_length_c     11.36404
_cell_angle_alpha  79.96865
_cell_angle_beta   100.03135
_cell_angle_gamma  89.99743
_cell_volume       171.22876
_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 0.82636 0.17364 0.15333 1.00000
  Sr2 Sr 0.17364 0.82636 0.84667 1.00000
  Tb1 Tb 0.00000 0.00000 0.50000 1.00000
  Cd1 Cd 0.57722 0.42278 0.65432 1.00000
  Cd2 Cd 0.42278 0.57722 0.34568 1.00000
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