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Ca2Pr7Dy2

Alexandria ALEX

Alex-ID: agm005569729 · Space group: Cmmm (#65)

Basic Information

Formula
Ca2Pr7Dy2
Alex-ID
agm005569729
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
405.75
ų
Cell a
3.7304
Å
Cell b
11.5396
Å
Cell c
11.5396
Å
α angle
61.89
°
β angle
71.11
°
γ angle
71.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr7Dy2
Ca
2.00 · 18.2%
Pr
7.00 · 63.6%
Dy
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1450
eV/atom
Formation energy
0.1443
eV/atom
Corrected total energy
-45.1118
eV
Raw total energy
-45.1118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4166
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B2C7_626_spg65

Decomposition

PrDy5 Ca Pr

Computed at

2023-06-04 01:01:35.286343

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: agm005569729).

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 agm005569729
data_agm005569729
_cell_length_a     3.73039
_cell_length_b     11.53956
_cell_length_c     11.53956
_cell_angle_alpha  61.89120
_cell_angle_beta   71.11401
_cell_angle_gamma  71.11402
_cell_volume       405.75229
_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 0.96970 0.76457 0.76457 1.00000
  Ca2 Ca 0.03030 0.23543 0.23543 1.00000
  Pr1 Pr 0.31797 0.60458 0.07686 1.00000
  Pr2 Pr 0.68203 0.92314 0.39542 1.00000
  Pr3 Pr 0.68203 0.39542 0.92314 1.00000
  Pr4 Pr 0.31797 0.07686 0.60458 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Pr6 Pr 0.81432 0.59217 0.59217 1.00000
  Pr7 Pr 0.18568 0.40783 0.40783 1.00000
  Dy1 Dy 0.50000 0.27896 0.72104 1.00000
  Dy2 Dy 0.50000 0.72104 0.27896 1.00000
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