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Sr6Zn3H

Alexandria ALEX

Alex-ID: agm006453085 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Sr6Zn3H
Alex-ID
agm006453085
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
726.88
ų
Cell a
10.0266
Å
Cell b
10.0266
Å
Cell c
7.3945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Zn3H
Sr
12.00 · 60.0%
Zn
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-0.1376
eV/atom
Corrected total energy
-37.1754
eV
Raw total energy
-37.1754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.7941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_793_spg36

Decomposition

Sr2Zn SrZn SrH2

Computed at

2024-03-02 15:40:20.441526

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: agm006453085).

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 agm006453085
data_agm006453085
_cell_length_a     10.02659
_cell_length_b     10.02659
_cell_length_c     7.39454
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.09880
_cell_volume       726.87816
_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 0.20710 0.13902 0.19295 1.00000
  Sr2 Sr 0.13902 0.20710 0.69295 1.00000
  Sr3 Sr 0.93441 0.38632 0.19026 1.00000
  Sr4 Sr 0.38632 0.93441 0.69026 1.00000
  Sr5 Sr 0.55517 0.44483 0.11702 1.00000
  Sr6 Sr 0.73280 0.26720 0.70055 1.00000
  Sr7 Sr 0.26720 0.73280 0.20055 1.00000
  Sr8 Sr 0.44483 0.55517 0.61702 1.00000
  Sr9 Sr 0.61368 0.06559 0.19026 1.00000
  Sr10 Sr 0.06559 0.61368 0.69026 1.00000
  Sr11 Sr 0.86098 0.79290 0.19295 1.00000
  Sr12 Sr 0.79290 0.86098 0.69295 1.00000
  Zn1 Zn 0.44659 0.24115 0.48384 1.00000
  Zn2 Zn 0.24115 0.44659 0.98384 1.00000
  Zn3 Zn 0.90460 0.09540 0.39826 1.00000
  Zn4 Zn 0.09540 0.90460 0.89826 1.00000
  Zn5 Zn 0.55341 0.75885 0.98384 1.00000
  Zn6 Zn 0.75885 0.55341 0.48384 1.00000
  H1 H 0.71158 0.28842 0.03542 1.00000
  H2 H 0.28842 0.71158 0.53542 1.00000
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