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Ca2Pr5Dy6

Alexandria ALEX

Alex-ID: agm005659634 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ca2Pr5Dy6
Alex-ID
agm005659634
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
907.12
ų
Cell a
3.5985
Å
Cell b
12.1624
Å
Cell c
20.7265
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr5Dy6
Ca
4.00 · 15.4%
Pr
10.00 · 38.5%
Dy
12.00 · 46.2%

Energy & Stability

Energy above hull
0.1312
eV/atom
Formation energy
0.1294
eV/atom
Corrected total energy
-107.7274
eV
Raw total energy
-107.7274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
40.1680
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

A2B5C6_66_spg55

Decomposition

PrDy5 Ca Pr

Computed at

2023-06-19 16:58:47.018521

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: agm005659634).

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 agm005659634
data_agm005659634
_cell_length_a     3.59846
_cell_length_b     12.16243
_cell_length_c     20.72653
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       907.11680
_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 0.34346 0.28274 1.00000
  Ca2 Ca 0.00000 0.65654 0.71726 1.00000
  Ca3 Ca 0.00000 0.84346 0.21726 1.00000
  Ca4 Ca 0.00000 0.15654 0.78274 1.00000
  Pr1 Pr 0.50000 0.29474 0.44849 1.00000
  Pr2 Pr 0.50000 0.70526 0.55151 1.00000
  Pr3 Pr 0.50000 0.79474 0.05151 1.00000
  Pr4 Pr 0.50000 0.20526 0.94849 1.00000
  Pr5 Pr 0.50000 0.60577 0.28394 1.00000
  Pr6 Pr 0.50000 0.39423 0.71606 1.00000
  Pr7 Pr 0.50000 0.10577 0.21606 1.00000
  Pr8 Pr 0.50000 0.89423 0.78394 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.07007 0.36027 1.00000
  Dy2 Dy 0.00000 0.92993 0.63973 1.00000
  Dy3 Dy 0.00000 0.57007 0.13973 1.00000
  Dy4 Dy 0.00000 0.42993 0.86027 1.00000
  Dy5 Dy 0.50000 0.31723 0.11876 1.00000
  Dy6 Dy 0.50000 0.68277 0.88124 1.00000
  Dy7 Dy 0.50000 0.81723 0.38124 1.00000
  Dy8 Dy 0.50000 0.18277 0.61876 1.00000
  Dy9 Dy 0.00000 0.55722 0.42474 1.00000
  Dy10 Dy 0.00000 0.44278 0.57526 1.00000
  Dy11 Dy 0.00000 0.05722 0.07526 1.00000
  Dy12 Dy 0.00000 0.94278 0.92474 1.00000
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