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Ca2DyY4

Alexandria ALEX

Alex-ID: agm005962792 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2DyY4
Alex-ID
agm005962792
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
244.29
ų
Cell a
3.6417
Å
Cell b
3.5909
Å
Cell c
18.7696
Å
α angle
90.00
°
β angle
95.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2DyY4
Y
4.00 · 57.1%
Ca
2.00 · 28.6%
Dy
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
0.0701
eV/atom
Corrected total energy
-33.9693
eV
Raw total energy
-33.9693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7736
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

Dy5Y DyY5 Ca

Computed at

2023-09-03 10:02:12

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: agm005962792).

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 agm005962792
data_agm005962792
_cell_length_a     3.64167
_cell_length_b     3.59095
_cell_length_c     18.76959
_cell_angle_alpha  90.00000
_cell_angle_beta   95.56700
_cell_angle_gamma  90.00000
_cell_volume       244.29315
_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
  Y1 Y 0.93313 0.50000 0.86627 1.00000
  Y2 Y 0.63191 0.00000 0.26383 1.00000
  Y3 Y 0.06687 0.50000 0.13373 1.00000
  Y4 Y 0.36809 0.00000 0.73617 1.00000
  Ca1 Ca 0.79440 0.50000 0.58880 1.00000
  Ca2 Ca 0.20560 0.50000 0.41120 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
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