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Ca(DyY2)3

Alexandria ALEX

Alex-ID: agm005997932 · Space group: P2_1/m (#11)

Basic Information

Formula
Ca(DyY2)3
Alex-ID
agm005997932
Elements
3
Sites
20
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
663.89
ų
Cell a
3.5727
Å
Cell b
11.9678
Å
Cell c
16.0192
Å
α angle
104.24
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(DyY2)3
Ca
2.00 · 10.0%
Dy
6.00 · 30.0%
Y
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0801
eV/atom
Formation energy
0.0765
eV/atom
Corrected total energy
-107.6525
eV
Raw total energy
-107.6525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
35.8328
Total magnetisation
0.7623
μB

Additional Information

Prototype ID

AB3C6_1129_spg11

Decomposition

Dy5Y DyY5 Ca

Computed at

2023-09-13 10:32:33

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: agm005997932).

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 agm005997932
data_agm005997932
_cell_length_a     3.57275
_cell_length_b     11.96782
_cell_length_c     16.01921
_cell_angle_alpha  104.24333
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       663.89349
_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 0.25000 0.36674 0.93827 1.00000
  Ca2 Ca 0.75000 0.63326 0.06173 1.00000
  Dy1 Dy 0.25000 0.11597 0.56807 1.00000
  Dy2 Dy 0.75000 0.88403 0.43193 1.00000
  Dy3 Dy 0.25000 0.38683 0.33050 1.00000
  Dy4 Dy 0.75000 0.61317 0.66950 1.00000
  Dy5 Dy 0.25000 0.10063 0.78043 1.00000
  Dy6 Dy 0.75000 0.89937 0.21957 1.00000
  Y1 Y 0.25000 0.38936 0.54115 1.00000
  Y2 Y 0.75000 0.61064 0.45885 1.00000
  Y3 Y 0.25000 0.88197 0.02042 1.00000
  Y4 Y 0.75000 0.11803 0.97958 1.00000
  Y5 Y 0.25000 0.83495 0.61449 1.00000
  Y6 Y 0.75000 0.16505 0.38551 1.00000
  Y7 Y 0.25000 0.65409 0.27317 1.00000
  Y8 Y 0.75000 0.34591 0.72683 1.00000
  Y9 Y 0.25000 0.61498 0.85048 1.00000
  Y10 Y 0.75000 0.38502 0.14952 1.00000
  Y11 Y 0.25000 0.13880 0.17831 1.00000
  Y12 Y 0.75000 0.86120 0.82169 1.00000
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