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Ca2Pr4Cd

Alexandria ALEX

Alex-ID: agm016495953 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca2Pr4Cd
Alex-ID
agm016495953
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
244.46
ų
Cell a
17.9008
Å
Cell b
17.9008
Å
Cell c
17.9008
Å
α angle
168.09
°
β angle
168.09
°
γ angle
16.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Pr4Cd
Ca
2.00 · 28.6%
Pr
4.00 · 57.1%
Cd
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0288
eV/atom
Formation energy
-0.0768
eV/atom
Corrected total energy
-24.6009
eV
Raw total energy
-24.6009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
8.0934
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3020_spg1

Decomposition

Ca2Cd Pr

Computed at

2025-06-08 00:37:54

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: agm016495953).

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 agm016495953
data_agm016495953
_cell_length_a     17.90079
_cell_length_b     17.90079
_cell_length_c     17.90079
_cell_angle_alpha  168.08583
_cell_angle_beta   168.08583
_cell_angle_gamma  16.87981
_cell_volume       244.45799
_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 0.05737 0.05737 0.00000 1.00000
  Ca2 Ca 0.94263 0.94263 0.00000 1.00000
  Pr1 Pr 0.21205 0.21205 0.00000 1.00000
  Pr2 Pr 0.78795 0.78795 0.00000 1.00000
  Pr3 Pr 0.35987 0.35987 0.00000 1.00000
  Pr4 Pr 0.64013 0.64013 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
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