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Ca(Ac3H4)2

Alexandria ALEX

Alex-ID: agm072116501 · Space group: R-3 (#148)

Basic Information

Formula
Ca(Ac3H4)2
Alex-ID
agm072116501
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
351.53
ų
Cell a
7.1960
Å
Cell b
7.1960
Å
Cell c
7.1960
Å
α angle
100.42
°
β angle
100.42
°
γ angle
100.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac3H4)2
Ca
1.00 · 6.7%
Ac
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
-0.4347
eV/atom
Corrected total energy
-59.0916
eV
Raw total energy
-59.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
8.1373
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

AcH2 Ca Ac

Computed at

2024-10-06 09:54:08.221618

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: agm072116501).

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 agm072116501
data_agm072116501
_cell_length_a     7.19596
_cell_length_b     7.19596
_cell_length_c     7.19596
_cell_angle_alpha  100.42188
_cell_angle_beta   100.42188
_cell_angle_gamma  100.42188
_cell_volume       351.52779
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.56135 0.29261 0.14475 1.00000
  Ac2 Ac 0.14475 0.56135 0.29261 1.00000
  Ac3 Ac 0.29261 0.14475 0.56135 1.00000
  Ac4 Ac 0.43865 0.70739 0.85525 1.00000
  Ac5 Ac 0.85525 0.43865 0.70739 1.00000
  Ac6 Ac 0.70739 0.85525 0.43865 1.00000
  H1 H 0.24301 0.24301 0.24301 1.00000
  H2 H 0.75699 0.75699 0.75699 1.00000
  H3 H 0.17839 0.46267 0.60663 1.00000
  H4 H 0.60663 0.17839 0.46267 1.00000
  H5 H 0.46267 0.60663 0.17839 1.00000
  H6 H 0.82161 0.53733 0.39337 1.00000
  H7 H 0.39337 0.82161 0.53733 1.00000
  H8 H 0.53733 0.39337 0.82161 1.00000
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