Navigation

HEAS Data Platform · Materials Science Database

Ba(Ac2Dy)4

Alexandria ALEX

Alex-ID: agm097342168 · Space group: Pm (#6)

Basic Information

Formula
Ba(Ac2Dy)4
Alex-ID
agm097342168
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
540.08
ų
Cell a
12.7585
Å
Cell b
3.8653
Å
Cell c
12.2450
Å
α angle
90.00
°
β angle
116.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2Dy)4
Ba
1.00 · 7.7%
Ac
8.00 · 61.5%
Dy
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0947
eV/atom
Formation energy
0.0947
eV/atom
Corrected total energy
-51.9743
eV
Raw total energy
-51.9743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
20.6797
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1217_spg1

Decomposition

Ba Ac Dy

Computed at

2025-06-02 10:20:16

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: agm097342168).

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 agm097342168
data_agm097342168
_cell_length_a     12.75846
_cell_length_b     3.86529
_cell_length_c     12.24503
_cell_angle_alpha  90.00000
_cell_angle_beta   116.57291
_cell_angle_gamma  90.00000
_cell_volume       540.07672
_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 0.93008 0.50000 0.08137 1.00000
  Ac1 Ac 0.68957 0.00000 0.14962 1.00000
  Ac2 Ac 0.45002 0.50000 0.20088 1.00000
  Ac3 Ac 0.30592 0.00000 0.61777 1.00000
  Ac4 Ac 0.84083 0.00000 0.75736 1.00000
  Ac5 Ac 0.24140 0.50000 0.33534 1.00000
  Ac6 Ac 0.76957 0.50000 0.45718 1.00000
  Ac7 Ac 0.58878 0.50000 0.81862 1.00000
  Ac8 Ac 0.09785 0.50000 0.72334 1.00000
  Dy1 Dy 0.16992 0.00000 0.02385 1.00000
  Dy2 Dy 0.38461 0.00000 0.92353 1.00000
  Dy3 Dy 0.53118 0.00000 0.50576 1.00000
  Dy4 Dy 0.00026 0.00000 0.40539 1.00000
Get direct link