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BaAc3Ru

Alexandria ALEX

Alex-ID: agm005752940 · Space group: C2/m (#12)

Basic Information

Formula
BaAc3Ru
Alex-ID
agm005752940
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.96
ų
Cell a
5.9759
Å
Cell b
7.4297
Å
Cell c
11.1458
Å
α angle
76.42
°
β angle
74.45
°
γ angle
66.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaAc3Ru
Ba
2.00 · 20.0%
Ac
6.00 · 60.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.1068
eV/atom
Corrected total energy
-48.1154
eV
Raw total energy
-48.1154
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
11.7198
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3_1339_spg12

Decomposition

Ac3Ru Ba

Computed at

2023-07-05 15:07:05.258112

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: agm005752940).

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 agm005752940
data_agm005752940
_cell_length_a     5.97595
_cell_length_b     7.42973
_cell_length_c     11.14582
_cell_angle_alpha  76.42020
_cell_angle_beta   74.44994
_cell_angle_gamma  66.28642
_cell_volume       431.95556
_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 0.37940 0.80949 0.43172 1.00000
  Ba2 Ba 0.62060 0.19051 0.56828 1.00000
  Ac1 Ac 0.87313 0.56486 0.68888 1.00000
  Ac2 Ac 0.12687 0.43514 0.31112 1.00000
  Ac3 Ac 0.63523 0.67013 0.05941 1.00000
  Ac4 Ac 0.36477 0.32987 0.94059 1.00000
  Ac5 Ac 0.88347 0.05867 0.17439 1.00000
  Ac6 Ac 0.11653 0.94133 0.82561 1.00000
  Ru1 Ru 0.11506 0.68590 0.08399 1.00000
  Ru2 Ru 0.88494 0.31410 0.91601 1.00000
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