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Ca5Ac2

Alexandria ALEX

Alex-ID: agm014528448 · Space group: R-3m (#166)

Basic Information

Formula
Ca5Ac2
Alex-ID
agm014528448
Elements
2
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
302.96
ų
Cell a
22.6117
Å
Cell b
22.6117
Å
Cell c
22.6117
Å
α angle
10.00
°
β angle
10.00
°
γ angle
10.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Ac2
Ca
5.00 · 71.4%
Ac
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
0.0393
eV/atom
Corrected total energy
-17.9522
eV
Raw total energy
-17.9522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
9.9800
Total magnetisation
1.0442
μB

Additional Information

Prototype ID

A2B5_157_spg69

Decomposition

Ac Ca

Computed at

2025-04-17 16:52:33

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: agm014528448).

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 agm014528448
data_agm014528448
_cell_length_a     22.61173
_cell_length_b     22.61173
_cell_length_c     22.61173
_cell_angle_alpha  10.00482
_cell_angle_beta   10.00482
_cell_angle_gamma  10.00482
_cell_volume       302.96254
_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 0.31006 0.31006 0.31006 1.00000
  Ca2 Ca 0.11978 0.11978 0.11978 1.00000
  Ca3 Ca 0.68994 0.68994 0.68994 1.00000
  Ca4 Ca 0.88022 0.88022 0.88022 1.00000
  Ca5 Ca 0.50000 0.50000 0.50000 1.00000
  Ac1 Ac 0.40472 0.40472 0.40472 1.00000
  Ac2 Ac 0.59528 0.59528 0.59528 1.00000
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