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Ca2Pr

Alexandria ALEX

Alex-ID: agm017751167 · Space group: P4/nmm (#129)

Basic Information

Formula
Ca2Pr
Alex-ID
agm017751167
Elements
2
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
239.14
ų
Cell a
3.8163
Å
Cell b
3.8163
Å
Cell c
16.4194
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr
Ca
4.00 · 66.7%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0170
eV/atom
Corrected total energy
-17.4738
eV
Raw total energy
-17.4738
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
7.9749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1083_spg5

Decomposition

Pr Ca

Computed at

2025-04-13 21:14:53

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: agm017751167).

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 agm017751167
data_agm017751167
_cell_length_a     3.81633
_cell_length_b     3.81633
_cell_length_c     16.41936
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.13837
_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 0.50000 0.00000 0.91395 1.00000
  Ca2 Ca 0.00000 0.50000 0.08605 1.00000
  Ca3 Ca 0.00000 0.50000 0.74020 1.00000
  Ca4 Ca 0.50000 0.00000 0.25980 1.00000
  Pr1 Pr 0.50000 0.00000 0.57330 1.00000
  Pr2 Pr 0.00000 0.50000 0.42670 1.00000
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