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Sr2HfZnSe5

Alexandria ALEX

Alex-ID: agm005156537 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Sr2HfZnSe5
Alex-ID
agm005156537
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
474.18
ų
Cell a
4.0544
Å
Cell b
9.3154
Å
Cell c
12.8633
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HfZnSe5
Sr
4.00 · 22.2%
Hf
2.00 · 11.1%
Zn
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0409
eV/atom
Formation energy
-1.4836
eV/atom
Corrected total energy
-90.8319
eV
Raw total energy
-90.8319
eV

Electronic Structure

Indirect band gap
0.7523
eV
Direct band gap
0.7979
eV
DOS at Fermi level
-0.0450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_200_spg36

Decomposition

HfSe2 SrSe ZnSe

Computed at

2023-01-19 22:56:35.764306

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: agm005156537).

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 agm005156537
data_agm005156537
_cell_length_a     4.05443
_cell_length_b     9.31538
_cell_length_c     12.86327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.56930
_cell_volume       474.18389
_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 0.87575 0.75151 0.81321 1.00000
  Sr2 Sr 0.10916 0.21833 0.68070 1.00000
  Sr3 Sr 0.12425 0.24849 0.31321 1.00000
  Sr4 Sr 0.89084 0.78167 0.18070 1.00000
  Hf1 Hf 0.79013 0.58027 0.51914 1.00000
  Hf2 Hf 0.20987 0.41973 0.01914 1.00000
  Zn1 Zn 0.56045 0.12089 0.94275 1.00000
  Zn2 Zn 0.43955 0.87911 0.44275 1.00000
  Se1 Se 0.35418 0.70836 0.00283 1.00000
  Se2 Se 0.69873 0.39746 0.87544 1.00000
  Se3 Se 0.50081 0.00163 0.77680 1.00000
  Se4 Se 0.28383 0.56766 0.66091 1.00000
  Se5 Se 0.93845 0.87690 0.55220 1.00000
  Se6 Se 0.64582 0.29164 0.50283 1.00000
  Se7 Se 0.30127 0.60254 0.37544 1.00000
  Se8 Se 0.49919 0.99837 0.27680 1.00000
  Se9 Se 0.71617 0.43234 0.16091 1.00000
  Se10 Se 0.06155 0.12310 0.05220 1.00000
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