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AcBeSi2Ir

Alexandria ALEX

Alex-ID: agm005018969 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
AcBeSi2Ir
Alex-ID
agm005018969
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.90
ų
Cell a
4.1301
Å
Cell b
4.1301
Å
Cell c
6.0769
Å
α angle
109.87
°
β angle
109.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcBeSi2Ir
Ac
1.00 · 20.0%
Be
1.00 · 20.0%
Si
2.00 · 40.0%
Ir
1.00 · 20.0%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.5867
eV/atom
Corrected total energy
-30.4750
eV
Raw total energy
-30.4750
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2421
eV
DOS at Fermi level
3.3744
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

AcSi2Ir Ac2Si3Ir Be5Ir AcSi3Ir

Computed at

2022-07-03 23:01:38.921864

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: agm005018969).

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 agm005018969
data_agm005018969
_cell_length_a     4.13008
_cell_length_b     4.13008
_cell_length_c     6.07690
_cell_angle_alpha  109.86578
_cell_angle_beta   109.86578
_cell_angle_gamma  90.00000
_cell_volume       90.90218
_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 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.63219 0.63219 0.26439 1.00000
  Si2 Si 0.36781 0.36781 0.73561 1.00000
  Ir1 Ir 0.75000 0.25000 0.50000 1.00000
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