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Ba4AcH10

Alexandria ALEX

Alex-ID: agm006010987 · Space group: R-3m (#166)

Basic Information

Formula
Ba4AcH10
Alex-ID
agm006010987
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.55
ų
Cell a
4.3714
Å
Cell b
4.3714
Å
Cell c
18.2762
Å
α angle
83.13
°
β angle
83.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4AcH10
Ba
4.00 · 26.7%
Ac
1.00 · 6.7%
H
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0328
eV/atom
Formation energy
-0.5692
eV/atom
Corrected total energy
-52.7349
eV
Raw total energy
-52.7349
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9572
Total magnetisation
0.2745
μB

Additional Information

Prototype ID

AB4C10_8_spg166

Decomposition

AcH2 BaH2

Computed at

2023-07-10 05:16:52.142103

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: agm006010987).

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 agm006010987
data_agm006010987
_cell_length_a     4.37137
_cell_length_b     4.37137
_cell_length_c     18.27620
_cell_angle_alpha  83.13144
_cell_angle_beta   83.13144
_cell_angle_gamma  60.00000
_cell_volume       299.55144
_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 0.39840 0.39840 0.80480 1.00000
  Ba2 Ba 0.79935 0.79935 0.60196 1.00000
  Ba3 Ba 0.20065 0.20065 0.39804 1.00000
  Ba4 Ba 0.60160 0.60160 0.19520 1.00000
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  H1 H 0.95398 0.95398 0.13806 1.00000
  H2 H 0.15026 0.15026 0.54921 1.00000
  H3 H 0.55176 0.55176 0.34472 1.00000
  H4 H 0.34580 0.34580 0.96260 1.00000
  H5 H 0.74901 0.74901 0.75298 1.00000
  H6 H 0.65420 0.65420 0.03740 1.00000
  H7 H 0.84974 0.84974 0.45079 1.00000
  H8 H 0.25099 0.25099 0.24702 1.00000
  H9 H 0.04602 0.04602 0.86194 1.00000
  H10 H 0.44824 0.44824 0.65528 1.00000
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