Navigation

HEAS Data Platform · Materials Science Database

CePr2Ag3

Alexandria ALEX

Alex-ID: agm034345804 · Space group: Cmmm (#65)

Basic Information

Formula
CePr2Ag3
Alex-ID
agm034345804
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
160.21
ų
Cell a
8.6208
Å
Cell b
8.6208
Å
Cell c
3.5948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CePr2Ag3
Ce
1.00 · 16.7%
Pr
2.00 · 33.3%
Ag
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.1709
eV/atom
Corrected total energy
-25.0808
eV
Raw total energy
-25.0808
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.9029
Total magnetisation
1.3558
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

PrAg2 PrAg Ce

Computed at

2025-04-13 11:59:59

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: agm034345804).

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 agm034345804
data_agm034345804
_cell_length_a     8.62083
_cell_length_b     8.62083
_cell_length_c     3.59478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.15311
_cell_volume       160.20985
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.16607 0.83393 0.50000 1.00000
  Pr2 Pr 0.83393 0.16607 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.66606 0.33394 0.00000 1.00000
  Ag3 Ag 0.33394 0.66606 0.00000 1.00000
Get direct link