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Ca5Ac

Alexandria ALEX

Alex-ID: agm010199702 · Space group: Cm (#8)

Basic Information

Formula
Ca5Ac
Alex-ID
agm010199702
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
255.17
ų
Cell a
7.5578
Å
Cell b
7.5578
Å
Cell c
9.3315
Å
α angle
75.13
°
β angle
104.87
°
γ angle
150.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ac
Ca
5.00 · 83.3%
Ac
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0330
eV/atom
Formation energy
0.0330
eV/atom
Corrected total energy
-13.9206
eV
Raw total energy
-13.9206
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
9.1041
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Ac Ca

Computed at

2025-04-15 16:36:15

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: agm010199702).

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 agm010199702
data_agm010199702
_cell_length_a     7.55783
_cell_length_b     7.55783
_cell_length_c     9.33151
_cell_angle_alpha  75.12971
_cell_angle_beta   104.87029
_cell_angle_gamma  150.22867
_cell_volume       255.16526
_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 0.60991 0.39009 0.72261 1.00000
  Ca2 Ca 0.33262 0.66738 0.66722 1.00000
  Ca3 Ca 0.94457 0.05543 0.38706 1.00000
  Ca4 Ca 0.66917 0.33083 0.33503 1.00000
  Ca5 Ca 0.27630 0.72370 0.05295 1.00000
  Ac1 Ac 0.00069 0.99931 0.00179 1.00000
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