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Ca3(AcY)2

Alexandria ALEX

Alex-ID: agm009989042 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3(AcY)2
Alex-ID
agm009989042
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.81
ų
Cell a
13.2467
Å
Cell b
13.2467
Å
Cell c
3.7639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
154.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(AcY)2
Ca
3.00 · 42.9%
Ac
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
0.0251
eV/atom
Corrected total energy
-26.9733
eV
Raw total energy
-26.9733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0316
eV
DOS at Fermi level
8.3283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1671_spg10

Decomposition

Ca Ac Y

Computed at

2025-06-07 20:08:59

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: agm009989042).

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 agm009989042
data_agm009989042
_cell_length_a     13.24667
_cell_length_b     13.24667
_cell_length_c     3.76391
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  154.64677
_cell_volume       282.81163
_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 0.57492 0.42508 0.50000 1.00000
  Ca2 Ca 0.42508 0.57492 0.50000 1.00000
  Ca3 Ca 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.84159 0.15841 0.00000 1.00000
  Ac2 Ac 0.15841 0.84159 0.00000 1.00000
  Y1 Y 0.71602 0.28398 0.50000 1.00000
  Y2 Y 0.28398 0.71602 0.50000 1.00000
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