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CeMg2Ga2Ir

Alexandria ALEX

Alex-ID: agm004758131 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CeMg2Ga2Ir
Alex-ID
agm004758131
Elements
4
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
140.70
ų
Cell a
5.0318
Å
Cell b
5.0318
Å
Cell c
6.5985
Å
α angle
112.41
°
β angle
112.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeMg2Ga2Ir
Ce
1.00 · 16.7%
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
Ir
1.00 · 16.7%

Energy & Stability

Energy above hull
0.6715
eV/atom
Formation energy
0.1498
eV/atom
Corrected total energy
-23.1440
eV
Raw total energy
-23.1440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1020
Total magnetisation
0.9969
μB

Additional Information

Prototype ID

ABC2D2_192_spg139

Decomposition

Mg44Ir7 Mg2GaIr CeGaIr CeGa2

Computed at

2022-07-11 08:52:06.225610

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: agm004758131).

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 agm004758131
data_agm004758131
_cell_length_a     5.03179
_cell_length_b     5.03179
_cell_length_c     6.59855
_cell_angle_alpha  112.41298
_cell_angle_beta   112.41298
_cell_angle_gamma  90.00000
_cell_volume       140.69963
_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 0.00000 1.00000
  Mg1 Mg 0.25000 0.75000 0.50000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Ga1 Ga 0.78674 0.78674 0.57347 1.00000
  Ga2 Ga 0.21326 0.21326 0.42653 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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