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Ac3LaIr2

Alexandria ALEX

Alex-ID: agm005688697 · Space group: C2/m (#12)

Basic Information

Formula
Ac3LaIr2
Alex-ID
agm005688697
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
443.27
ų
Cell a
4.3906
Å
Cell b
9.4059
Å
Cell c
11.3299
Å
α angle
81.08
°
β angle
78.76
°
γ angle
76.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3LaIr2
Ac
6.00 · 50.0%
La
2.00 · 16.7%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.5973
eV/atom
Corrected total energy
-77.1171
eV
Raw total energy
-77.1171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.9820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_986_spg12

Decomposition

La2Ir Ac2Ir

Computed at

2023-08-19 05:24:11.203822

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: agm005688697).

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 agm005688697
data_agm005688697
_cell_length_a     4.39064
_cell_length_b     9.40586
_cell_length_c     11.32985
_cell_angle_alpha  81.08096
_cell_angle_beta   78.76038
_cell_angle_gamma  76.49062
_cell_volume       443.27455
_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 0.06235 0.06919 0.80543 1.00000
  Ac2 Ac 0.93765 0.93081 0.19457 1.00000
  Ac3 Ac 0.68830 0.67768 0.94617 1.00000
  Ac4 Ac 0.31170 0.32232 0.05383 1.00000
  Ac5 Ac 0.81372 0.81739 0.55487 1.00000
  Ac6 Ac 0.18628 0.18261 0.44513 1.00000
  La1 La 0.44123 0.41685 0.69985 1.00000
  La2 La 0.55877 0.58315 0.30015 1.00000
  Ir1 Ir 0.87659 0.37572 0.87072 1.00000
  Ir2 Ir 0.12341 0.62428 0.12928 1.00000
  Ir3 Ir 0.62427 0.12577 0.62546 1.00000
  Ir4 Ir 0.37573 0.87423 0.37454 1.00000
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