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Ca2Pr4Dy5

Alexandria ALEX

Alex-ID: agm005678623 · Space group: P2/m (#10)

Basic Information

Formula
Ca2Pr4Dy5
Alex-ID
agm005678623
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
382.99
ų
Cell a
3.5465
Å
Cell b
11.7549
Å
Cell c
9.1873
Å
α angle
89.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr4Dy5
Ca
2.00 · 18.2%
Pr
4.00 · 36.4%
Dy
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
0.1067
eV/atom
Corrected total energy
-44.9850
eV
Raw total energy
-44.9850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3168
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B4C5_437_spg10

Decomposition

PrDy5 Ca Pr

Computed at

2023-06-21 10:24:32.669977

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: agm005678623).

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 agm005678623
data_agm005678623
_cell_length_a     3.54651
_cell_length_b     11.75490
_cell_length_c     9.18733
_cell_angle_alpha  89.48685
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       382.99418
_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 0.86215 0.54739 1.00000
  Ca2 Ca 0.00000 0.13785 0.45261 1.00000
  Pr1 Pr 0.50000 0.33118 0.71654 1.00000
  Pr2 Pr 0.50000 0.77386 0.89278 1.00000
  Pr3 Pr 0.50000 0.66882 0.28346 1.00000
  Pr4 Pr 0.50000 0.22614 0.10722 1.00000
  Dy1 Dy 0.00000 0.41400 0.36030 1.00000
  Dy2 Dy 0.00000 0.93440 0.16070 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.06560 0.83930 1.00000
  Dy5 Dy 0.00000 0.58600 0.63970 1.00000
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