Navigation

HEAS Data Platform · Materials Science Database

Sr2HfAs3Pd7

Alexandria ALEX

Alex-ID: agm020075362 · Space group: I-4m2 (#119)

Basic Information

Formula
Sr2HfAs3Pd7
Alex-ID
agm020075362
Elements
4
Sites
13
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
254.19
ų
Cell a
14.4838
Å
Cell b
14.4838
Å
Cell c
14.4838
Å
α angle
163.19
°
β angle
163.19
°
γ angle
23.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2HfAs3Pd7
Sr
2.00 · 15.4%
Hf
1.00 · 7.7%
As
3.00 · 23.1%
Pd
7.00 · 53.8%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-0.8169
eV/atom
Corrected total energy
-74.2511
eV
Raw total energy
-74.2511
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7203
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D7_19_spg119

Decomposition

Sr7As12Pd17 SrAsPd HfPd3

Computed at

2024-09-26 13:27:40.136799

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: agm020075362).

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 agm020075362
data_agm020075362
_cell_length_a     14.48377
_cell_length_b     14.48377
_cell_length_c     14.48377
_cell_angle_alpha  163.18551
_cell_angle_beta   163.18551
_cell_angle_gamma  23.86621
_cell_volume       254.19078
_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 0.83585 0.83585 0.00000 1.00000
  Sr2 Sr 0.16415 0.16415 0.00000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  As1 As 0.61728 0.61728 0.00000 1.00000
  As2 As 0.38272 0.38272 0.00000 1.00000
  As3 As 0.75000 0.25000 0.50000 1.00000
  Pd1 Pd 0.56552 0.06552 0.50000 1.00000
  Pd2 Pd 0.06633 0.56633 0.50000 1.00000
  Pd3 Pd 0.43367 0.93367 0.50000 1.00000
  Pd4 Pd 0.93448 0.43448 0.50000 1.00000
  Pd5 Pd 0.70597 0.70597 0.00000 1.00000
  Pd6 Pd 0.29403 0.29403 0.00000 1.00000
  Pd7 Pd 0.50000 0.50000 0.00000 1.00000
Get direct link