Navigation

HEAS Data Platform · Materials Science Database

CeMg2(GeIr)2

Alexandria ALEX

Alex-ID: agm022417619 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CeMg2(GeIr)2
Alex-ID
agm022417619
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
133.36
ų
Cell a
8.5303
Å
Cell b
8.5303
Å
Cell c
8.5303
Å
α angle
29.52
°
β angle
29.52
°
γ angle
29.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg2(GeIr)2
Ce
1.00 · 14.3%
Mg
2.00 · 28.6%
Ge
2.00 · 28.6%
Ir
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-40.4151
eV
Raw total energy
-40.4151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
4.4445
Total magnetisation
0.1001
μB

Additional Information

Prototype ID

AB2C2D2_67_spg12

Decomposition

CeGeIr Mg2GeIr

Computed at

2025-03-12 01:02:47

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: agm022417619).

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 agm022417619
data_agm022417619
_cell_length_a     8.53029
_cell_length_b     8.53029
_cell_length_c     8.53029
_cell_angle_alpha  29.51598
_cell_angle_beta   29.51598
_cell_angle_gamma  29.51598
_cell_volume       133.35672
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.86380 0.86380 0.86380 1.00000
  Mg2 Mg 0.13620 0.13620 0.13620 1.00000
  Ge1 Ge 0.40972 0.40972 0.40972 1.00000
  Ge2 Ge 0.59028 0.59028 0.59028 1.00000
  Ir1 Ir 0.25250 0.25250 0.25250 1.00000
  Ir2 Ir 0.74750 0.74750 0.74750 1.00000
Get direct link