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Sr4Hf8As16Pd15

Alexandria ALEX

Alex-ID: agm018799250 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
Sr4Hf8As16Pd15
Alex-ID
agm018799250
Elements
4
Sites
43
Space group
Pm (#6)
Crystal system
monoclinic
Volume
825.70
ų
Cell a
4.0891
Å
Cell b
9.9510
Å
Cell c
20.4434
Å
α angle
83.02
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Hf8As16Pd15
Sr
4.00 · 9.3%
Hf
8.00 · 18.6%
As
16.00 · 37.2%
Pd
15.00 · 34.9%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8440
eV/atom
Corrected total energy
-274.9612
eV
Raw total energy
-274.9612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
16.9516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B8C15D16_0_spg6

Decomposition

Sr4Hf8As16Pd15

Computed at

2024-11-03 09:05:32.700838

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: agm018799250).

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 agm018799250
data_agm018799250
_cell_length_a     4.08912
_cell_length_b     9.95095
_cell_length_c     20.44345
_cell_angle_alpha  83.02450
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       825.70009
_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 0.00000 0.35676 0.37949 1.00000
  Sr2 Sr 0.00000 0.34969 0.88437 1.00000
  Sr3 Sr 0.50000 0.63469 0.12089 1.00000
  Sr4 Sr 0.50000 0.64873 0.61626 1.00000
  Hf1 Hf 0.00000 0.13648 0.05639 1.00000
  Hf2 Hf 0.00000 0.14017 0.55510 1.00000
  Hf3 Hf 0.50000 0.86554 0.44317 1.00000
  Hf4 Hf 0.50000 0.85887 0.94652 1.00000
  Hf5 Hf 0.00000 0.15268 0.23236 1.00000
  Hf6 Hf 0.00000 0.14089 0.73276 1.00000
  Hf7 Hf 0.50000 0.86036 0.26723 1.00000
  Hf8 Hf 0.50000 0.85733 0.76769 1.00000
  As1 As 0.00000 0.96600 0.34269 1.00000
  As2 As 0.00000 0.96060 0.84511 1.00000
  As3 As 0.50000 0.03869 0.15506 1.00000
  As4 As 0.50000 0.03797 0.65538 1.00000
  As5 As 0.00000 0.84662 0.03317 1.00000
  As6 As 0.00000 0.85405 0.53002 1.00000
  As7 As 0.50000 0.15094 0.46828 1.00000
  As8 As 0.50000 0.14460 0.96953 1.00000
  As9 As 0.00000 0.67625 0.23339 1.00000
  As10 As 0.00000 0.68151 0.73415 1.00000
  As11 As 0.50000 0.32526 0.26231 1.00000
  As12 As 0.50000 0.31698 0.76621 1.00000
  As13 As 0.00000 0.40435 0.08670 1.00000
  As14 As 0.00000 0.41085 0.58260 1.00000
  As15 As 0.50000 0.59351 0.41612 1.00000
  As16 As 0.50000 0.58756 0.91865 1.00000
  Pd1 Pd 0.00000 0.89502 0.15544 1.00000
  Pd2 Pd 0.00000 0.89564 0.65344 1.00000
  Pd3 Pd 0.50000 0.10868 0.34516 1.00000
  Pd4 Pd 0.50000 0.10256 0.84667 1.00000
  Pd5 Pd 0.00000 0.61274 0.49266 1.00000
  Pd6 Pd 0.00000 0.60702 0.99400 1.00000
  Pd7 Pd 0.50000 0.38570 0.00776 1.00000
  Pd8 Pd 0.50000 0.39168 0.50582 1.00000
  Pd9 Pd 0.00000 0.71533 0.35813 1.00000
  Pd10 Pd 0.00000 0.71138 0.85922 1.00000
  Pd11 Pd 0.50000 0.28878 0.14153 1.00000
  Pd12 Pd 0.50000 0.28742 0.64030 1.00000
  Pd13 Pd 0.00000 0.43935 0.70557 1.00000
  Pd14 Pd 0.50000 0.56697 0.29212 1.00000
  Pd15 Pd 0.50000 0.55919 0.79564 1.00000
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