Navigation

HEAS Data Platform · Materials Science Database

Ca2Pr5Y4

Alexandria ALEX

Alex-ID: agm005667943 · Space group: P-1 (#2)

Basic Information

Formula
Ca2Pr5Y4
Alex-ID
agm005667943
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
389.40
ų
Cell a
6.3513
Å
Cell b
9.7873
Å
Cell c
11.6967
Å
α angle
127.11
°
β angle
136.75
°
γ angle
70.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr5Y4
Ca
2.00 · 18.2%
Pr
5.00 · 45.5%
Y
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
0.0539
eV/atom
Corrected total energy
-53.1833
eV
Raw total energy
-53.1833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1976
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_657_spg2

Decomposition

PrY2 Ca Pr

Computed at

2023-06-21 12:31:35.913085

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: agm005667943).

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 agm005667943
data_agm005667943
_cell_length_a     6.35126
_cell_length_b     9.78731
_cell_length_c     11.69675
_cell_angle_alpha  127.10908
_cell_angle_beta   136.74687
_cell_angle_gamma  70.68024
_cell_volume       389.40002
_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 0.94713 0.27062 0.31556 1.00000
  Ca2 Ca 0.05287 0.72938 0.68444 1.00000
  Pr1 Pr 0.12389 0.18632 0.04331 1.00000
  Pr2 Pr 0.87611 0.81368 0.95669 1.00000
  Pr3 Pr 0.50000 0.00000 0.50000 1.00000
  Pr4 Pr 0.22599 0.63933 0.40314 1.00000
  Pr5 Pr 0.77401 0.36067 0.59686 1.00000
  Y1 Y 0.60816 0.45644 0.87609 1.00000
  Y2 Y 0.39184 0.54356 0.12391 1.00000
  Y3 Y 0.68636 0.90522 0.23326 1.00000
  Y4 Y 0.31364 0.09477 0.76674 1.00000
Get direct link