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Ba4AcAl2

Alexandria ALEX

Alex-ID: agm096656695 · Space group: Pmm2 (#25)

Basic Information

Formula
Ba4AcAl2
Alex-ID
agm096656695
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
297.43
ų
Cell a
5.7742
Å
Cell b
5.7108
Å
Cell c
9.0198
Å
α angle
90.02
°
β angle
90.04
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AcAl2
Ba
4.00 · 57.1%
Ac
1.00 · 14.3%
Al
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2073
eV/atom
Formation energy
0.0344
eV/atom
Corrected total energy
-19.0500
eV
Raw total energy
-19.0500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
5.6816
Total magnetisation
0.4208
μB

Additional Information

Prototype ID

AB2C4_4221_spg12

Decomposition

AcAl2 Ba

Computed at

2025-04-10 13:30:01

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: agm096656695).

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 agm096656695
data_agm096656695
_cell_length_a     5.77415
_cell_length_b     5.71083
_cell_length_c     9.01979
_cell_angle_alpha  90.02311
_cell_angle_beta   90.04394
_cell_angle_gamma  89.99439
_cell_volume       297.42930
_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
  Ba1 Ba 0.49974 0.14216 0.27759 1.00000
  Ba2 Ba 0.99881 0.14356 0.57993 1.00000
  Ba3 Ba 0.00023 0.64299 0.28720 1.00000
  Ba4 Ba 0.49924 0.14292 0.85219 1.00000
  Ac1 Ac 0.99885 0.64311 0.85930 1.00000
  Al1 Al 0.99943 0.14300 0.05844 1.00000
  Al2 Al 0.50371 0.64226 0.58534 1.00000
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