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Ca3Y

Alexandria ALEX

Alex-ID: agm005492666 · Space group: Pmmn (#59)

Basic Information

Formula
Ca3Y
Alex-ID
agm005492666
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
310.80
ų
Cell a
6.2336
Å
Cell b
6.5281
Å
Cell c
7.6375
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Y
Ca
6.00 · 75.0%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
0.1253
eV/atom
Corrected total energy
-23.9363
eV
Raw total energy
-23.9363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
13.8972
Total magnetisation
0.9219
μB

Additional Information

Prototype ID

AB3_4_spg59

Decomposition

Y Ca

Computed at

2023-03-18 09:32:44.749630

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: agm005492666).

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 agm005492666
data_agm005492666
_cell_length_a     6.23364
_cell_length_b     6.52810
_cell_length_c     7.63754
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       310.80059
_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 0.50000 0.33607 0.00000 1.00000
  Ca2 Ca 0.00000 0.66393 0.50000 1.00000
  Ca3 Ca 0.00000 0.17596 0.24996 1.00000
  Ca4 Ca 0.00000 0.17596 0.75004 1.00000
  Ca5 Ca 0.50000 0.82404 0.74996 1.00000
  Ca6 Ca 0.50000 0.82404 0.25004 1.00000
  Y1 Y 0.00000 0.67043 0.00000 1.00000
  Y2 Y 0.50000 0.32957 0.50000 1.00000
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