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Ac2CuAgH7

Alexandria ALEX

Alex-ID: agm094623697 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac2CuAgH7
Alex-ID
agm094623697
Elements
4
Sites
22
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
306.29
ų
Cell a
4.1756
Å
Cell b
4.1116
Å
Cell c
17.8402
Å
α angle
90.04
°
β angle
90.00
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2CuAgH7
Ac
4.00 · 18.2%
Cu
2.00 · 9.1%
Ag
2.00 · 9.1%
H
14.00 · 63.6%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.3291
eV/atom
Corrected total energy
-83.0518
eV
Raw total energy
-83.0518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0710
eV
DOS at Fermi level
5.4339
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_446_spg47

Decomposition

AcCu4H7 AcH3 Ag

Computed at

2025-05-27 06:50:27

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: agm094623697).

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 agm094623697
data_agm094623697
_cell_length_a     4.17558
_cell_length_b     4.11163
_cell_length_c     17.84018
_cell_angle_alpha  90.03709
_cell_angle_beta   89.99769
_cell_angle_gamma  89.96305
_cell_volume       306.28814
_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
  Ac1 Ac 0.97416 0.11461 0.16644 1.00000
  Ac2 Ac 0.97287 0.11158 0.83356 1.00000
  Ac3 Ac 0.47797 0.61088 0.66691 1.00000
  Ac4 Ac 0.47924 0.61656 0.33313 1.00000
  Cu1 Cu 0.97384 0.61376 0.99996 1.00000
  Cu2 Cu 0.47907 0.11558 0.49999 1.00000
  Ag1 Ag 0.97900 0.61467 0.50001 1.00000
  Ag2 Ag 0.47396 0.11312 0.99997 1.00000
  H1 H 0.97971 0.61504 0.25815 1.00000
  H2 H 0.47553 0.11102 0.74113 1.00000
  H3 H 0.48302 0.61063 0.81203 1.00000
  H4 H 0.48436 0.61691 0.18798 1.00000
  H5 H 0.97515 0.61435 0.08747 1.00000
  H6 H 0.47326 0.11073 0.90305 1.00000
  H7 H 0.47855 0.11084 0.58686 1.00000
  H8 H 0.97926 0.62125 0.40401 1.00000
  H9 H 0.97797 0.60675 0.59600 1.00000
  H10 H 0.47967 0.11727 0.41313 1.00000
  H11 H 0.47459 0.11498 0.09690 1.00000
  H12 H 0.97387 0.61187 0.91246 1.00000
  H13 H 0.97831 0.61127 0.74189 1.00000
  H14 H 0.47663 0.11633 0.25896 1.00000
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