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SrPr(ZnH3)2

Alexandria ALEX

Alex-ID: agm007673017 · Space group: C2/m (#12)

Basic Information

Formula
SrPr(ZnH3)2
Alex-ID
agm007673017
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
125.98
ų
Cell a
4.8043
Å
Cell b
4.8254
Å
Cell c
6.8560
Å
α angle
68.10
°
β angle
68.68
°
γ angle
61.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr(ZnH3)2
Sr
1.00 · 10.0%
Pr
1.00 · 10.0%
Zn
2.00 · 20.0%
H
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2350
eV/atom
Formation energy
-0.2400
eV/atom
Corrected total energy
-30.8687
eV
Raw total energy
-30.8687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_29_spg148

Decomposition

Pr2Zn17 SrH2 SrZnH4 PrH3

Computed at

2025-05-27 20:43:28

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: agm007673017).

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 agm007673017
data_agm007673017
_cell_length_a     4.80431
_cell_length_b     4.82544
_cell_length_c     6.85603
_cell_angle_alpha  68.09824
_cell_angle_beta   68.67684
_cell_angle_gamma  61.29595
_cell_volume       125.98174
_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 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.22670 0.22714 0.31040 1.00000
  Zn2 Zn 0.77330 0.77286 0.68960 1.00000
  H1 H 0.44786 0.45679 0.17398 1.00000
  H2 H 0.44839 0.93386 0.17134 1.00000
  H3 H 0.07242 0.54622 0.82805 1.00000
  H4 H 0.55214 0.54321 0.82602 1.00000
  H5 H 0.55161 0.06614 0.82866 1.00000
  H6 H 0.92758 0.45378 0.17195 1.00000
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