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Ba(Ac2Y)4

Alexandria ALEX

Alex-ID: agm098044543 · Space group: Pm (#6)

Basic Information

Formula
Ba(Ac2Y)4
Alex-ID
agm098044543
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
543.24
ų
Cell a
3.8686
Å
Cell b
13.1808
Å
Cell c
12.2770
Å
α angle
60.20
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2Y)4
Ba
1.00 · 7.7%
Ac
8.00 · 61.5%
Y
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0848
eV/atom
Formation energy
0.0848
eV/atom
Corrected total energy
-59.5402
eV
Raw total energy
-59.5402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0170
eV
DOS at Fermi level
21.0633
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1348_spg8

Decomposition

Ba Ac Y

Computed at

2025-06-19 20:47:41

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: agm098044543).

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 agm098044543
data_agm098044543
_cell_length_a     3.86861
_cell_length_b     13.18082
_cell_length_c     12.27698
_cell_angle_alpha  60.20074
_cell_angle_beta   90.00245
_cell_angle_gamma  89.99146
_cell_volume       543.24335
_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 0.61707 0.07098 0.84749 1.00000
  Ac1 Ac 0.11549 0.15814 0.08398 1.00000
  Ac2 Ac 0.61527 0.54948 0.24865 1.00000
  Ac3 Ac 0.11451 0.69364 0.68879 1.00000
  Ac4 Ac 0.11591 0.31079 0.53973 1.00000
  Ac5 Ac 0.61517 0.90267 0.37506 1.00000
  Ac6 Ac 0.61565 0.23079 0.31206 1.00000
  Ac7 Ac 0.61480 0.41029 0.77092 1.00000
  Ac8 Ac 0.61466 0.75909 0.90581 1.00000
  Y1 Y 0.11554 0.83090 0.14568 1.00000
  Y2 Y 0.11492 0.46852 0.02492 1.00000
  Y3 Y 0.11501 0.61508 0.46154 1.00000
  Y4 Y 0.11600 0.99963 0.59536 1.00000
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