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Sr3Cu2(AsH2)2

Alexandria ALEX

Alex-ID: agm006255488 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Sr3Cu2(AsH2)2
Alex-ID
agm006255488
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
191.37
ų
Cell a
4.7942
Å
Cell b
4.1910
Å
Cell c
10.0651
Å
α angle
78.01
°
β angle
75.65
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Cu2(AsH2)2
Sr
3.00 · 27.3%
Cu
2.00 · 18.2%
As
2.00 · 18.2%
H
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.5461
eV/atom
Corrected total energy
-41.6531
eV
Raw total energy
-41.6531
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.7222
eV
DOS at Fermi level
0.5684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3D4_132_spg12

Decomposition

SrCuH3 SrAsH SrCuAs

Computed at

2024-04-22 05:41:56.773861

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: agm006255488).

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 agm006255488
data_agm006255488
_cell_length_a     4.79419
_cell_length_b     4.19104
_cell_length_c     10.06508
_cell_angle_alpha  78.01068
_cell_angle_beta   75.65223
_cell_angle_gamma  90.00624
_cell_volume       191.36866
_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 0.00000 0.00000 1.00000
  Sr2 Sr 0.17492 0.68156 0.63627 1.00000
  Sr3 Sr 0.82508 0.31844 0.36373 1.00000
  Cu1 Cu 0.48572 0.43264 0.13519 1.00000
  Cu2 Cu 0.51428 0.56736 0.86481 1.00000
  As1 As 0.34129 0.85595 0.28861 1.00000
  As2 As 0.65871 0.14405 0.71139 1.00000
  H1 H 0.84676 0.43753 0.12539 1.00000
  H2 H 0.50045 0.26308 0.99996 1.00000
  H3 H 0.49955 0.73692 0.00004 1.00000
  H4 H 0.15324 0.56247 0.87461 1.00000
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