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Ca7(PrAg)2

Alexandria ALEX

Alex-ID: agm008532020 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ca7(PrAg)2
Alex-ID
agm008532020
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
781.32
ų
Cell a
9.6111
Å
Cell b
9.6111
Å
Cell c
15.3394
Å
α angle
63.17
°
β angle
63.17
°
γ angle
38.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca7(PrAg)2
Ca
14.00 · 63.6%
Pr
4.00 · 18.2%
Ag
4.00 · 18.2%

Energy & Stability

Energy above hull
0.1220
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-59.0033
eV
Raw total energy
-59.0033
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
23.7336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_1064_spg15

Decomposition

Ca3Ag Ca Pr

Computed at

2024-06-29 05:18:50.121560

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: agm008532020).

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 agm008532020
data_agm008532020
_cell_length_a     9.61114
_cell_length_b     9.61114
_cell_length_c     15.33942
_cell_angle_alpha  63.16590
_cell_angle_beta   63.16590
_cell_angle_gamma  38.90659
_cell_volume       781.31815
_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 0.93826 0.24724 0.44952 1.00000
  Ca2 Ca 0.35525 0.54403 0.16392 1.00000
  Ca3 Ca 0.29304 0.29663 0.41895 1.00000
  Ca4 Ca 0.89841 0.10159 0.25000 1.00000
  Ca5 Ca 0.24724 0.93826 0.94952 1.00000
  Ca6 Ca 0.54403 0.35525 0.66392 1.00000
  Ca7 Ca 0.29663 0.29304 0.91895 1.00000
  Ca8 Ca 0.70337 0.70696 0.08105 1.00000
  Ca9 Ca 0.45597 0.64475 0.33608 1.00000
  Ca10 Ca 0.75276 0.06174 0.05048 1.00000
  Ca11 Ca 0.10159 0.89841 0.75000 1.00000
  Ca12 Ca 0.70696 0.70337 0.58105 1.00000
  Ca13 Ca 0.64475 0.45597 0.83608 1.00000
  Ca14 Ca 0.06174 0.75276 0.55048 1.00000
  Pr1 Pr 0.21845 0.25687 0.20020 1.00000
  Pr2 Pr 0.25687 0.21845 0.70020 1.00000
  Pr3 Pr 0.74313 0.78155 0.29980 1.00000
  Pr4 Pr 0.78155 0.74313 0.79980 1.00000
  Ag1 Ag 0.59317 0.20805 0.50107 1.00000
  Ag2 Ag 0.79195 0.40683 0.99893 1.00000
  Ag3 Ag 0.20805 0.59317 0.00107 1.00000
  Ag4 Ag 0.40683 0.79195 0.49893 1.00000
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