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Ac5Ag2Ir

Alexandria ALEX

Alex-ID: agm014136183 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac5Ag2Ir
Alex-ID
agm014136183
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
567.61
ų
Cell a
4.3849
Å
Cell b
9.9358
Å
Cell c
13.0283
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Ag2Ir
Ac
10.00 · 62.5%
Ag
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-0.3503
eV/atom
Corrected total energy
-75.8168
eV
Raw total energy
-75.8168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
17.0876
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C5_20_spg55

Decomposition

AcAg Ac2Ir Ac

Computed at

2024-11-09 09:34:05.992632

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: agm014136183).

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 agm014136183
data_agm014136183
_cell_length_a     4.38493
_cell_length_b     9.93575
_cell_length_c     13.02825
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       567.60923
_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 0.00000 0.50000 0.50000 1.00000
  Ac2 Ac 0.00000 0.00000 0.00000 1.00000
  Ac3 Ac 0.00000 0.36309 0.20224 1.00000
  Ac4 Ac 0.00000 0.63691 0.79776 1.00000
  Ac5 Ac 0.00000 0.13691 0.70224 1.00000
  Ac6 Ac 0.00000 0.86309 0.29776 1.00000
  Ac7 Ac 0.50000 0.17574 0.42658 1.00000
  Ac8 Ac 0.50000 0.82426 0.57342 1.00000
  Ac9 Ac 0.50000 0.32426 0.92658 1.00000
  Ac10 Ac 0.50000 0.67574 0.07342 1.00000
  Ag1 Ag 0.50000 0.08210 0.17669 1.00000
  Ag2 Ag 0.50000 0.91790 0.82331 1.00000
  Ag3 Ag 0.50000 0.41790 0.67669 1.00000
  Ag4 Ag 0.50000 0.58210 0.32331 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
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