Navigation

HEAS Data Platform · Materials Science Database

CeZnAg2

Alexandria ALEX

Alex-ID: agm005643091 · Space group: Amm2 (#38)

Basic Information

Formula
CeZnAg2
Alex-ID
agm005643091
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
169.95
ų
Cell a
4.6410
Å
Cell b
5.6924
Å
Cell c
7.0450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZnAg2
Ce
2.00 · 25.0%
Zn
2.00 · 25.0%
Ag
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.1716
eV/atom
Corrected total energy
-27.2021
eV
Raw total energy
-27.2021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
15.4605
Total magnetisation
1.8589
μB

Additional Information

Prototype ID

ABC2_1050_spg63

Decomposition

Ce2Zn3Ag4 CeAg2

Computed at

2023-07-13 18:48:05.066761

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: agm005643091).

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 agm005643091
data_agm005643091
_cell_length_a     4.64105
_cell_length_b     5.69238
_cell_length_c     7.04495
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.05756
_cell_volume       169.95101
_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 0.75076 0.50153 0.50000 1.00000
  Ce2 Ce 0.57702 0.15403 0.00000 1.00000
  Zn1 Zn 0.29505 0.59010 0.81346 1.00000
  Zn2 Zn 0.29505 0.59010 0.18654 1.00000
  Ag1 Ag 0.04809 0.09618 0.69787 1.00000
  Ag2 Ag 0.04809 0.09618 0.30213 1.00000
  Ag3 Ag 0.86427 0.72853 0.00000 1.00000
  Ag4 Ag 0.45039 0.90079 0.50000 1.00000
Get direct link