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Ca5Y3

Alexandria ALEX

Alex-ID: agm005492667 · Space group: Cmmm (#65)

Basic Information

Formula
Ca5Y3
Alex-ID
agm005492667
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
302.01
ų
Cell a
7.5924
Å
Cell b
7.5924
Å
Cell c
5.2422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Y3
Ca
5.00 · 62.5%
Y
3.00 · 37.5%

Energy & Stability

Energy above hull
0.1385
eV/atom
Formation energy
0.1385
eV/atom
Corrected total energy
-28.2911
eV
Raw total energy
-28.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.1340
Total magnetisation
3.0516
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Y Ca

Computed at

2023-03-18 09:30:16.069266

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: agm005492667).

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 agm005492667
data_agm005492667
_cell_length_a     7.59236
_cell_length_b     7.59236
_cell_length_c     5.24215
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.89877
_cell_volume       302.01260
_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 0.00000 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.00000 1.00000
  Ca4 Ca 0.74982 0.25018 0.50000 1.00000
  Ca5 Ca 0.25018 0.74982 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.73278 0.73278 0.50000 1.00000
  Y3 Y 0.26722 0.26722 0.50000 1.00000
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