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AcBe2Ir3

Alexandria ALEX

Alex-ID: agm072065136 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
AcBe2Ir3
Alex-ID
agm072065136
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
94.51
ų
Cell a
5.5730
Å
Cell b
5.5730
Å
Cell c
3.5137
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBe2Ir3
Ac
1.00 · 16.7%
Be
2.00 · 33.3%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6057
eV/atom
Corrected total energy
-41.7779
eV
Raw total energy
-41.7779
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6391
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

AcBe2Ir3

Computed at

2024-09-13 13:27:12.624379

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: agm072065136).

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 agm072065136
data_agm072065136
_cell_length_a     5.57297
_cell_length_b     5.57297
_cell_length_c     3.51368
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       94.50738
_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 0.00000 0.00000 1.00000
  Be1 Be 0.66667 0.33333 0.00000 1.00000
  Be2 Be 0.33333 0.66667 0.00000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
  Ir3 Ir 0.00000 0.50000 0.50000 1.00000
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