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CaPr3Ag4

Alexandria ALEX

Alex-ID: agm017677905 · Space group: I4/mmm (#139)

Basic Information

Formula
CaPr3Ag4
Alex-ID
agm017677905
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
213.32
ų
Cell a
8.4546
Å
Cell b
8.4546
Å
Cell c
8.4546
Å
α angle
143.42
°
β angle
143.42
°
γ angle
52.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Ag4
Ca
1.00 · 12.5%
Pr
3.00 · 37.5%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0094
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-29.8867
eV
Raw total energy
-29.8867
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9120
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

CaPrAg2 PrAg

Computed at

2024-11-09 13:31:27.464213

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: agm017677905).

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 agm017677905
data_agm017677905
_cell_length_a     8.45459
_cell_length_b     8.45459
_cell_length_c     8.45459
_cell_angle_alpha  143.42225
_cell_angle_beta   143.42225
_cell_angle_gamma  52.69211
_cell_volume       213.32264
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.24560 0.24560 0.00000 1.00000
  Pr3 Pr 0.75440 0.75440 0.00000 1.00000
  Ag1 Ag 0.87571 0.37571 0.50000 1.00000
  Ag2 Ag 0.12429 0.62429 0.50000 1.00000
  Ag3 Ag 0.62429 0.12429 0.50000 1.00000
  Ag4 Ag 0.37571 0.87571 0.50000 1.00000
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