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Ca7Pr2Cu3

Alexandria ALEX

Alex-ID: agm101850577 · Space group: P1 (#1)

Basic Information

Formula
Ca7Pr2Cu3
Alex-ID
agm101850577
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
377.99
ų
Cell a
6.2743
Å
Cell b
6.2237
Å
Cell c
11.0032
Å
α angle
79.21
°
β angle
79.06
°
γ angle
64.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7Pr2Cu3
Ca
7.00 · 58.3%
Pr
2.00 · 16.7%
Cu
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0900
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-35.8128
eV
Raw total energy
-35.8128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

Ca2Cu Ca Pr

Computed at

2025-05-15 19:28:36

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: agm101850577).

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 agm101850577
data_agm101850577
_cell_length_a     6.27434
_cell_length_b     6.22367
_cell_length_c     11.00319
_cell_angle_alpha  79.21214
_cell_angle_beta   79.06186
_cell_angle_gamma  64.47591
_cell_volume       377.98657
_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 0.67519 0.25694 0.48049 1.00000
  Ca2 Ca 0.06194 0.63982 0.29792 1.00000
  Ca3 Ca 0.78801 0.32299 0.14626 1.00000
  Ca4 Ca 0.39877 0.97464 0.31155 1.00000
  Ca5 Ca 0.81125 0.37962 0.77961 1.00000
  Ca6 Ca 0.42101 0.00314 0.75856 1.00000
  Ca7 Ca 0.14557 0.72899 0.63031 1.00000
  Pr1 Pr 0.78953 0.87356 0.99056 1.00000
  Pr2 Pr 0.29562 0.42102 0.98400 1.00000
  Cu1 Cu 0.27245 0.90017 0.04738 1.00000
  Cu2 Cu 0.72045 0.70009 0.53699 1.00000
  Cu3 Cu 0.12020 0.29902 0.53637 1.00000
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