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Ac5Ag2HOs

Alexandria ALEX

Alex-ID: agm006945147 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ac5Ag2HOs
Alex-ID
agm006945147
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
576.11
ų
Cell a
9.8113
Å
Cell b
9.8113
Å
Cell c
13.7683
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ag2HOs
Ac
10.00 · 55.6%
Ag
4.00 · 22.2%
H
2.00 · 11.1%
Os
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-85.4339
eV
Raw total energy
-85.4339
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
16.1471
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

AcAg Ac5Ag2Os Os AcH2

Computed at

2024-03-16 08:28:36.226411

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: agm006945147).

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 agm006945147
data_agm006945147
_cell_length_a     9.81130
_cell_length_b     9.81130
_cell_length_c     13.76832
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.23501
_cell_volume       576.10864
_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 0.14249 0.85751 0.97803 1.00000
  Ac2 Ac 0.80031 0.19969 0.12240 1.00000
  Ac3 Ac 0.00161 0.99839 0.23199 1.00000
  Ac4 Ac 0.20338 0.79662 0.33233 1.00000
  Ac5 Ac 0.55300 0.44700 0.49316 1.00000
  Ac6 Ac 0.85751 0.14249 0.47803 1.00000
  Ac7 Ac 0.19969 0.80031 0.62240 1.00000
  Ac8 Ac 0.99839 0.00161 0.73199 1.00000
  Ac9 Ac 0.79662 0.20338 0.83233 1.00000
  Ac10 Ac 0.44700 0.55300 0.99316 1.00000
  Ag1 Ag 0.62063 0.37937 0.16496 1.00000
  Ag2 Ag 0.38164 0.61836 0.29175 1.00000
  Ag3 Ag 0.37937 0.62063 0.66496 1.00000
  Ag4 Ag 0.61836 0.38164 0.79175 1.00000
  H1 H 0.93186 0.06814 0.08399 1.00000
  H2 H 0.06814 0.93186 0.58399 1.00000
  Os1 Os 0.70470 0.29530 0.47743 1.00000
  Os2 Os 0.29530 0.70470 0.97743 1.00000
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