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Sr3(LaHf)2

Alexandria ALEX

Alex-ID: agm010073804 · Space group: C2/m (#12)

Basic Information

Formula
Sr3(LaHf)2
Alex-ID
agm010073804
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
268.15
ų
Cell a
6.3054
Å
Cell b
6.3054
Å
Cell c
12.2997
Å
α angle
83.50
°
β angle
83.50
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3(LaHf)2
Sr
3.00 · 42.9%
La
2.00 · 28.6%
Hf
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2913
eV/atom
Formation energy
0.2913
eV/atom
Corrected total energy
-32.7909
eV
Raw total energy
-32.7909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
9.6003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_26_spg8

Decomposition

Sr La Hf

Computed at

2024-07-13 18:58:04.044537

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: agm010073804).

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 agm010073804
data_agm010073804
_cell_length_a     6.30535
_cell_length_b     6.30535
_cell_length_c     12.29970
_cell_angle_alpha  83.50066
_cell_angle_beta   83.50066
_cell_angle_gamma  33.52007
_cell_volume       268.14934
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.76364 0.76364 0.81977 1.00000
  Sr3 Sr 0.23636 0.23636 0.18023 1.00000
  La1 La 0.04674 0.04674 0.64488 1.00000
  La2 La 0.95326 0.95326 0.35512 1.00000
  Hf1 Hf 0.67737 0.67737 0.43922 1.00000
  Hf2 Hf 0.32263 0.32263 0.56078 1.00000
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