Navigation

HEAS Data Platform · Materials Science Database

Ba8CaAc4

Alexandria ALEX

Alex-ID: agm097312995 · Space group: P1 (#1)

Basic Information

Formula
Ba8CaAc4
Alex-ID
agm097312995
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
702.34
ų
Cell a
4.2457
Å
Cell b
13.7100
Å
Cell c
13.7794
Å
α angle
62.65
°
β angle
98.23
°
γ angle
89.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8CaAc4
Ba
8.00 · 61.5%
Ca
1.00 · 7.7%
Ac
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1332
eV/atom
Formation energy
0.1332
eV/atom
Corrected total energy
-32.0859
eV
Raw total energy
-32.0859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
20.0923
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1624_spg1

Decomposition

Ba Ca Ac

Computed at

2025-06-07 06:50:50

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: agm097312995).

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 agm097312995
data_agm097312995
_cell_length_a     4.24572
_cell_length_b     13.70998
_cell_length_c     13.77941
_cell_angle_alpha  62.65336
_cell_angle_beta   98.23046
_cell_angle_gamma  89.31200
_cell_volume       702.34227
_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 0.41344 0.19303 0.11886 1.00000
  Ba2 Ba 0.42363 0.69118 0.13089 1.00000
  Ba3 Ba 0.25401 0.60508 0.74577 1.00000
  Ba4 Ba 0.40464 0.18769 0.61534 1.00000
  Ba5 Ba 0.58697 0.77674 0.47659 1.00000
  Ba6 Ba 0.57336 0.35313 0.31116 1.00000
  Ba7 Ba 0.79594 0.33541 0.79061 1.00000
  Ba8 Ba 0.78135 0.85897 0.77255 1.00000
  Ca1 Ca 0.29445 0.02596 0.92963 1.00000
  Ac1 Ac 0.95030 0.90488 0.20617 1.00000
  Ac2 Ac 0.89066 0.49436 0.01820 1.00000
  Ac3 Ac 0.08172 0.53024 0.45439 1.00000
  Ac4 Ac 0.04953 0.04334 0.42984 1.00000
Get direct link