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SrPr3H

Alexandria ALEX

Alex-ID: agm073030293 · Space group: P6_3/mmc (#194)

Basic Information

Formula
SrPr3H
Alex-ID
agm073030293
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
315.24
ų
Cell a
7.6879
Å
Cell b
7.6879
Å
Cell c
6.1587
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrPr3H
Sr
2.00 · 20.0%
Pr
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.0448
eV/atom
Corrected total energy
-39.0106
eV
Raw total energy
-39.0106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0750
eV
DOS at Fermi level
12.8435
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC3_94_spg182

Decomposition

PrH2 Sr Pr

Computed at

2024-10-29 03:42:27

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: agm073030293).

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 agm073030293
data_agm073030293
_cell_length_a     7.68791
_cell_length_b     7.68791
_cell_length_c     6.15868
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       315.23554
_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 0.33333 0.66667 0.75000 1.00000
  Sr2 Sr 0.66667 0.33333 0.25000 1.00000
  Pr1 Pr 0.15812 0.31624 0.25000 1.00000
  Pr2 Pr 0.84188 0.68376 0.75000 1.00000
  Pr3 Pr 0.84188 0.15812 0.75000 1.00000
  Pr4 Pr 0.15812 0.84188 0.25000 1.00000
  Pr5 Pr 0.68376 0.84188 0.25000 1.00000
  Pr6 Pr 0.31624 0.15812 0.75000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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