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Ce3Cr2Ag3

Alexandria ALEX

Alex-ID: agm009587297 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3Cr2Ag3
Alex-ID
agm009587297
Elements
3
Sites
32
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
690.92
ų
Cell a
5.0953
Å
Cell b
6.4696
Å
Cell c
20.9593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Cr2Ag3
Ce
12.00 · 37.5%
Cr
8.00 · 25.0%
Ag
12.00 · 37.5%

Energy & Stability

Energy above hull
0.3412
eV/atom
Formation energy
0.2499
eV/atom
Corrected total energy
-174.4122
eV
Raw total energy
-174.4122
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
54.6528
Total magnetisation
12.8539
μB

Additional Information

Prototype ID

A2B3C3_1833_spg71

Decomposition

Ce Cr CeAg2

Computed at

2024-07-09 06:21:45.686229

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: agm009587297).

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 agm009587297
data_agm009587297
_cell_length_a     5.09532
_cell_length_b     6.46957
_cell_length_c     20.95935
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       690.91603
_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 0.24994 0.37536 0.38342 1.00000
  Ce2 Ce 0.74994 0.12464 0.61658 1.00000
  Ce3 Ce 0.75006 0.62464 0.88342 1.00000
  Ce4 Ce 0.25006 0.87536 0.11658 1.00000
  Ce5 Ce 0.75006 0.62464 0.61658 1.00000
  Ce6 Ce 0.25006 0.87536 0.38342 1.00000
  Ce7 Ce 0.24994 0.37536 0.11658 1.00000
  Ce8 Ce 0.74994 0.12464 0.88342 1.00000
  Ce9 Ce 0.75001 0.37534 0.25000 1.00000
  Ce10 Ce 0.25001 0.12466 0.75000 1.00000
  Ce11 Ce 0.24999 0.62466 0.75000 1.00000
  Ce12 Ce 0.74999 0.87534 0.25000 1.00000
  Cr1 Cr 0.75005 0.12522 0.36968 1.00000
  Cr2 Cr 0.25005 0.37478 0.63032 1.00000
  Cr3 Cr 0.24995 0.87478 0.86968 1.00000
  Cr4 Cr 0.74995 0.62522 0.13032 1.00000
  Cr5 Cr 0.24995 0.87478 0.63032 1.00000
  Cr6 Cr 0.74995 0.62522 0.36968 1.00000
  Cr7 Cr 0.75005 0.12522 0.13032 1.00000
  Cr8 Cr 0.25005 0.37478 0.86968 1.00000
  Ag1 Ag 0.25002 0.12539 0.25000 1.00000
  Ag2 Ag 0.75002 0.37461 0.75000 1.00000
  Ag3 Ag 0.74998 0.87461 0.75000 1.00000
  Ag4 Ag 0.24998 0.62539 0.25000 1.00000
  Ag5 Ag 0.74995 0.37497 0.48175 1.00000
  Ag6 Ag 0.24995 0.12503 0.51825 1.00000
  Ag7 Ag 0.25005 0.62503 0.98175 1.00000
  Ag8 Ag 0.75005 0.87497 0.01825 1.00000
  Ag9 Ag 0.25005 0.62503 0.51825 1.00000
  Ag10 Ag 0.75005 0.87497 0.48175 1.00000
  Ag11 Ag 0.74995 0.37497 0.01825 1.00000
  Ag12 Ag 0.24995 0.12503 0.98175 1.00000
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