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CaAcCu

Alexandria ALEX

Alex-ID: agm005650751 · Space group: C2/m (#12)

Basic Information

Formula
CaAcCu
Alex-ID
agm005650751
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.75
ų
Cell a
4.0128
Å
Cell b
7.0225
Å
Cell c
7.5526
Å
α angle
75.02
°
β angle
74.59
°
γ angle
73.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAcCu
Ca
2.00 · 33.3%
Ac
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0325
eV/atom
Formation energy
-0.0540
eV/atom
Corrected total energy
-20.8651
eV
Raw total energy
-20.8651
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0668
eV
DOS at Fermi level
6.1582
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_51_spg12

Decomposition

Ca2Cu AcCu2 Ac

Computed at

2023-06-17 02:18:28.581891

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: agm005650751).

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 agm005650751
data_agm005650751
_cell_length_a     4.01276
_cell_length_b     7.02246
_cell_length_c     7.55259
_cell_angle_alpha  75.02151
_cell_angle_beta   74.59442
_cell_angle_gamma  73.39949
_cell_volume       192.75176
_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 0.89664 0.43802 0.64613 1.00000
  Ca2 Ca 0.23919 0.90345 0.49558 1.00000
  Ac1 Ac 0.65859 0.37920 0.18106 1.00000
  Ac2 Ac 0.47724 0.96226 0.96066 1.00000
  Cu1 Cu 0.95358 0.72479 0.24543 1.00000
  Cu2 Cu 0.18224 0.61668 0.89629 1.00000
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