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Ba(Ac2Tb)4

Alexandria ALEX

Alex-ID: agm098106768 · Space group: Pm (#6)

Basic Information

Formula
Ba(Ac2Tb)4
Alex-ID
agm098106768
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
542.29
ų
Cell a
3.8691
Å
Cell b
12.7807
Å
Cell c
12.2649
Å
α angle
63.40
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2Tb)4
Ba
1.00 · 7.7%
Ac
8.00 · 61.5%
Tb
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
0.0905
eV/atom
Corrected total energy
-52.1426
eV
Raw total energy
-52.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
20.8233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1348_spg8

Decomposition

Ba Ac Tb

Computed at

2025-06-02 10:35:56

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: agm098106768).

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 agm098106768
data_agm098106768
_cell_length_a     3.86908
_cell_length_b     12.78070
_cell_length_c     12.26489
_cell_angle_alpha  63.39864
_cell_angle_beta   90.00646
_cell_angle_gamma  89.99679
_cell_volume       542.29247
_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 0.61551 0.07022 0.08111 1.00000
  Ac1 Ac 0.11577 0.31041 0.14983 1.00000
  Ac2 Ac 0.61592 0.54979 0.20101 1.00000
  Ac3 Ac 0.11514 0.69400 0.61783 1.00000
  Ac4 Ac 0.11528 0.15940 0.75720 1.00000
  Ac5 Ac 0.61491 0.75862 0.33512 1.00000
  Ac6 Ac 0.61501 0.23021 0.45732 1.00000
  Ac7 Ac 0.61559 0.41079 0.81901 1.00000
  Ac8 Ac 0.61533 0.90259 0.72292 1.00000
  Tb1 Tb 0.11550 0.83028 0.02366 1.00000
  Tb2 Tb 0.11603 0.61535 0.92343 1.00000
  Tb3 Tb 0.11540 0.46862 0.50602 1.00000
  Tb4 Tb 0.11461 0.99973 0.40554 1.00000
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