Navigation

HEAS Data Platform · Materials Science Database

CaAc5

Alexandria ALEX

Alex-ID: agm069356997 · Space group: Pmmm (#47)

Basic Information

Formula
CaAc5
Alex-ID
agm069356997
Elements
2
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
267.52
ų
Cell a
3.9687
Å
Cell b
5.6880
Å
Cell c
11.8510
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAc5
Ca
1.00 · 16.7%
Ac
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
0.0217
eV/atom
Corrected total energy
-22.4140
eV
Raw total energy
-22.4140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3372
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1306_spg1

Decomposition

Ac Ca

Computed at

2025-04-14 23:39:56

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: agm069356997).

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 agm069356997
data_agm069356997
_cell_length_a     3.96866
_cell_length_b     5.68797
_cell_length_c     11.85096
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.51916
_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 0.50000 0.00000 1.00000
  Ac1 Ac 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.00000 0.50000 0.33377 1.00000
  Ac3 Ac 0.00000 0.50000 0.66623 1.00000
  Ac4 Ac 0.50000 0.00000 0.83070 1.00000
  Ac5 Ac 0.50000 0.00000 0.16930 1.00000
Get direct link