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Ca8PrAg4

Alexandria ALEX

Alex-ID: agm097874922 · Space group: Amm2 (#38)

Basic Information

Formula
Ca8PrAg4
Alex-ID
agm097874922
Elements
3
Sites
13
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
420.24
ų
Cell a
4.0091
Å
Cell b
11.2004
Å
Cell c
10.6279
Å
α angle
61.71
°
β angle
90.01
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8PrAg4
Ca
8.00 · 61.5%
Pr
1.00 · 7.7%
Ag
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-0.1940
eV/atom
Corrected total energy
-34.7267
eV
Raw total energy
-34.7267
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7426
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1618_spg6

Decomposition

Ca3Ag Ca5Ag3 Pr

Computed at

2025-06-02 13:44:09

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: agm097874922).

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 agm097874922
data_agm097874922
_cell_length_a     4.00914
_cell_length_b     11.20037
_cell_length_c     10.62793
_cell_angle_alpha  61.71201
_cell_angle_beta   90.00595
_cell_angle_gamma  90.00838
_cell_volume       420.24169
_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 0.03857 0.15415 0.30116 1.00000
  Ca2 Ca 0.53850 0.72653 0.02397 1.00000
  Ca3 Ca 0.53850 0.58120 0.59634 1.00000
  Ca4 Ca 0.53850 0.15370 0.62714 1.00000
  Ca5 Ca 0.03861 0.84404 0.25421 1.00000
  Ca6 Ca 0.03847 0.46688 0.36427 1.00000
  Ca7 Ca 0.03850 0.46346 0.94369 1.00000
  Ca8 Ca 0.03838 0.84081 0.67747 1.00000
  Pr1 Pr 0.53834 0.15342 0.97637 1.00000
  Ag1 Ag 0.03835 0.97844 0.89443 1.00000
  Ag2 Ag 0.53849 0.39414 0.19058 1.00000
  Ag3 Ag 0.03828 0.32886 0.71933 1.00000
  Ag4 Ag 0.53852 0.91437 0.43105 1.00000
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