Navigation

HEAS Data Platform · Materials Science Database

Sr2AsHPd

Alexandria ALEX

Alex-ID: agm005001997 · Space group: P2_1/m (#11)

Basic Information

Formula
Sr2AsHPd
Alex-ID
agm005001997
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
234.16
ų
Cell a
4.4335
Å
Cell b
6.5434
Å
Cell c
8.4971
Å
α angle
108.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2AsHPd
Sr
4.00 · 40.0%
As
2.00 · 20.0%
H
2.00 · 20.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.8650
eV/atom
Corrected total energy
-41.5719
eV
Raw total energy
-41.5719
eV

Electronic Structure

Indirect band gap
0.4141
eV
Direct band gap
0.6342
eV
DOS at Fermi level
0.0395
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

SrAsPd Sr5As3H SrH3Pd SrPd2

Computed at

2022-07-04 07:36:51.910215

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: agm005001997).

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 agm005001997
data_agm005001997
_cell_length_a     4.43349
_cell_length_b     6.54336
_cell_length_c     8.49709
_cell_angle_alpha  108.20559
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.16059
_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 0.75000 0.77841 0.58403 1.00000
  Sr2 Sr 0.75000 0.74901 0.04503 1.00000
  Sr3 Sr 0.25000 0.22159 0.41597 1.00000
  Sr4 Sr 0.25000 0.25099 0.95497 1.00000
  As1 As 0.25000 0.66818 0.29560 1.00000
  As2 As 0.75000 0.33182 0.70440 1.00000
  H1 H 0.25000 0.85630 0.84903 1.00000
  H2 H 0.75000 0.14370 0.15097 1.00000
  Pd1 Pd 0.25000 0.58361 0.76658 1.00000
  Pd2 Pd 0.75000 0.41639 0.23342 1.00000
Get direct link