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Sr2Hf2As5

Alexandria ALEX

Alex-ID: agm009794130 · Space group: Cmce (#64)

Basic Information

Formula
Sr2Hf2As5
Alex-ID
agm009794130
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
430.93
ų
Cell a
8.5570
Å
Cell b
8.5570
Å
Cell c
7.5177
Å
α angle
90.00
°
β angle
90.00
°
γ angle
128.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Hf2As5
Sr
4.00 · 22.2%
Hf
4.00 · 22.2%
As
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.8137
eV/atom
Corrected total energy
-107.7136
eV
Raw total energy
-107.7136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

SrAs3 SrHfAs2 HfAs2

Computed at

2024-03-22 08:08:17.595283

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: agm009794130).

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 agm009794130
data_agm009794130
_cell_length_a     8.55697
_cell_length_b     8.55697
_cell_length_c     7.51775
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  128.47733
_cell_volume       430.93167
_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 0.69714 0.30286 0.00000 1.00000
  Sr2 Sr 0.19714 0.80286 0.50000 1.00000
  Sr3 Sr 0.30286 0.69714 0.00000 1.00000
  Sr4 Sr 0.80286 0.19714 0.50000 1.00000
  Hf1 Hf 0.34359 0.34359 0.34334 1.00000
  Hf2 Hf 0.65641 0.65641 0.65666 1.00000
  Hf3 Hf 0.15641 0.15641 0.84334 1.00000
  Hf4 Hf 0.84359 0.84359 0.15666 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.00000 0.00000 0.50000 1.00000
  As3 As 0.25496 0.02261 0.13846 1.00000
  As4 As 0.97739 0.74504 0.86154 1.00000
  As5 As 0.47739 0.24504 0.63846 1.00000
  As6 As 0.75496 0.52261 0.36154 1.00000
  As7 As 0.74504 0.97739 0.86154 1.00000
  As8 As 0.02261 0.25496 0.13846 1.00000
  As9 As 0.52261 0.75496 0.36154 1.00000
  As10 As 0.24504 0.47739 0.63846 1.00000
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