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Ca(Ac2H)4

Alexandria ALEX

Alex-ID: agm097961702 · Space group: Cm (#8)

Basic Information

Formula
Ca(Ac2H)4
Alex-ID
agm097961702
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
427.55
ų
Cell a
4.0661
Å
Cell b
11.7358
Å
Cell c
10.9906
Å
α angle
123.57
°
β angle
90.02
°
γ angle
80.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Ac2H)4
Ca
1.00 · 7.7%
Ac
8.00 · 61.5%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0645
eV/atom
Formation energy
-0.2413
eV/atom
Corrected total energy
-50.9648
eV
Raw total energy
-50.9648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0356
eV
DOS at Fermi level
12.0449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2048_spg8

Decomposition

AcH2 Ca Ac

Computed at

2025-06-15 14:41:14

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: agm097961702).

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 agm097961702
data_agm097961702
_cell_length_a     4.06605
_cell_length_b     11.73576
_cell_length_c     10.99056
_cell_angle_alpha  123.56946
_cell_angle_beta   90.01909
_cell_angle_gamma  80.07510
_cell_volume       427.54913
_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 0.45302 0.94017 0.03438 1.00000
  Ac1 Ac 0.78303 0.27994 0.37085 1.00000
  Ac2 Ac 0.93087 0.98024 0.73966 1.00000
  Ac3 Ac 0.59783 0.64823 0.40470 1.00000
  Ac4 Ac 0.64089 0.56820 0.99393 1.00000
  Ac5 Ac 0.26678 0.31000 0.06684 1.00000
  Ac6 Ac 0.30350 0.24048 0.66103 1.00000
  Ac7 Ac 0.96941 0.91008 0.32684 1.00000
  Ac8 Ac 0.11925 0.60926 0.69659 1.00000
  H1 H 0.35902 0.12519 0.80204 1.00000
  H2 H 0.84131 0.16473 0.50315 1.00000
  H3 H 0.17557 0.49856 0.83830 1.00000
  H4 H 0.05953 0.72491 0.56170 1.00000
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