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Ac3Ir

Alexandria ALEX

Alex-ID: agm005542830 · Space group: Pnma (#62)

Basic Information

Formula
Ac3Ir
Alex-ID
agm005542830
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
670.02
ų
Cell a
7.3297
Å
Cell b
8.0894
Å
Cell c
11.3002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Ir
Ac
12.00 · 75.0%
Ir
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0823
eV/atom
Formation energy
-0.3630
eV/atom
Corrected total energy
-90.5532
eV
Raw total energy
-90.5532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
16.6667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_122_spg62

Decomposition

Ac2Ir Ac

Computed at

2023-05-29 19:16:28.289341

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: agm005542830).

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 agm005542830
data_agm005542830
_cell_length_a     7.32968
_cell_length_b     8.08937
_cell_length_c     11.30019
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       670.01605
_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 0.35473 0.54752 0.24998 1.00000
  Ac2 Ac 0.85473 0.95248 0.75000 1.00000
  Ac3 Ac 0.14527 0.04752 0.25000 1.00000
  Ac4 Ac 0.64527 0.45248 0.74998 1.00000
  Ac5 Ac 0.16641 0.31722 0.92840 1.00000
  Ac6 Ac 0.66641 0.18283 0.07161 1.00000
  Ac7 Ac 0.33359 0.81716 0.57160 1.00000
  Ac8 Ac 0.83359 0.68278 0.42840 1.00000
  Ac9 Ac 0.16641 0.31716 0.57160 1.00000
  Ac10 Ac 0.66640 0.18278 0.42840 1.00000
  Ac11 Ac 0.83359 0.68284 0.07160 1.00000
  Ac12 Ac 0.33360 0.81722 0.92840 1.00000
  Ir1 Ir 0.00001 0.99998 0.49998 1.00000
  Ir2 Ir 0.50001 0.49997 0.50002 1.00000
  Ir3 Ir 0.49999 0.50003 0.00001 1.00000
  Ir4 Ir 0.99999 0.00002 0.99998 1.00000
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