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Sr(ZrH4)2

Alexandria ALEX

Alex-ID: agm006397239 · Space group: Immm (#71)

Basic Information

Formula
Sr(ZrH4)2
Alex-ID
agm006397239
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
95.56
ų
Cell a
6.2394
Å
Cell b
6.2394
Å
Cell c
6.2394
Å
α angle
145.51
°
β angle
135.54
°
γ angle
57.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(ZrH4)2
Sr
1.00 · 9.1%
Zr
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1176
eV/atom
Formation energy
-0.4270
eV/atom
Corrected total energy
-49.4011
eV
Raw total energy
-49.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0794
eV
DOS at Fermi level
1.6160
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_19_spg12

Decomposition

SrZrH6 ZrH2

Computed at

2024-08-08 00:43:56.223123

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: agm006397239).

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 agm006397239
data_agm006397239
_cell_length_a     6.23942
_cell_length_b     6.23942
_cell_length_c     6.23942
_cell_angle_alpha  145.50521
_cell_angle_beta   135.54445
_cell_angle_gamma  57.45434
_cell_volume       95.56470
_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 0.50000 0.00000 0.50000 1.00000
  Zr1 Zr 0.82912 0.32912 0.50000 1.00000
  Zr2 Zr 0.17088 0.67088 0.50000 1.00000
  H1 H 0.04560 0.82640 0.21920 1.00000
  H2 H 0.39280 0.17360 0.21920 1.00000
  H3 H 0.33575 0.33575 0.00000 1.00000
  H4 H 0.80147 0.50000 0.30147 1.00000
  H5 H 0.66425 0.66425 0.00000 1.00000
  H6 H 0.60720 0.82640 0.78080 1.00000
  H7 H 0.95440 0.17360 0.78080 1.00000
  H8 H 0.19853 0.50000 0.69853 1.00000
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