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Sr4PrH2

Alexandria ALEX

Alex-ID: agm096192575 · Space group: Cm (#8)

Basic Information

Formula
Sr4PrH2
Alex-ID
agm096192575
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
248.01
ų
Cell a
4.1749
Å
Cell b
5.6047
Å
Cell c
11.1818
Å
α angle
74.98
°
β angle
100.68
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4PrH2
Sr
4.00 · 57.1%
Pr
1.00 · 14.3%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1287
eV/atom
Formation energy
-0.1746
eV/atom
Corrected total energy
-19.2437
eV
Raw total energy
-19.2437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
6.3827
Total magnetisation
0.5627
μB

Additional Information

Prototype ID

AB2C4_6190_spg119

Decomposition

PrH2 Sr

Computed at

2025-04-10 19:33:01

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: agm096192575).

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 agm096192575
data_agm096192575
_cell_length_a     4.17488
_cell_length_b     5.60469
_cell_length_c     11.18185
_cell_angle_alpha  74.98121
_cell_angle_beta   100.67977
_cell_angle_gamma  89.98265
_cell_volume       248.00614
_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 0.11968 0.36826 0.16803 1.00000
  Sr2 Sr 0.33314 0.20321 0.59324 1.00000
  Sr3 Sr 0.73009 0.76405 0.38540 1.00000
  Sr4 Sr 0.93156 0.55037 0.79378 1.00000
  Pr1 Pr 0.52824 0.99068 0.98715 1.00000
  H1 H 0.02679 0.18142 0.98438 1.00000
  H2 H 0.83049 0.44201 0.58803 1.00000
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