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Ce2MgGa2Ir5

Alexandria ALEX

Alex-ID: agm005140831 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2MgGa2Ir5
Alex-ID
agm005140831
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
353.27
ų
Cell a
3.7362
Å
Cell b
9.7239
Å
Cell c
9.7239
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgGa2Ir5
Ce
4.00 · 20.0%
Mg
2.00 · 10.0%
Ga
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1358
eV/atom
Formation energy
-0.5528
eV/atom
Corrected total energy
-138.7072
eV
Raw total energy
-138.7072
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.1584
Total magnetisation
-0.1560
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Mg2GaIr2 Ce2Ga3Ir4 CeIr2

Computed at

2022-07-15 00:16:16.481448

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: agm005140831).

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 agm005140831
data_agm005140831
_cell_length_a     3.73616
_cell_length_b     9.72388
_cell_length_c     9.72388
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       353.26841
_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 0.67606 0.17606 1.00000
  Ce2 Ce 0.00000 0.32394 0.82394 1.00000
  Ce3 Ce 0.00000 0.17606 0.32394 1.00000
  Ce4 Ce 0.00000 0.82394 0.67606 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.12251 0.62251 1.00000
  Ga2 Ga 0.00000 0.87749 0.37749 1.00000
  Ga3 Ga 0.00000 0.62251 0.87749 1.00000
  Ga4 Ga 0.00000 0.37749 0.12251 1.00000
  Ir1 Ir 0.50000 0.20701 0.07185 1.00000
  Ir2 Ir 0.50000 0.79299 0.92815 1.00000
  Ir3 Ir 0.50000 0.07185 0.79299 1.00000
  Ir4 Ir 0.50000 0.70701 0.42815 1.00000
  Ir5 Ir 0.50000 0.92815 0.20701 1.00000
  Ir6 Ir 0.50000 0.29299 0.57185 1.00000
  Ir7 Ir 0.50000 0.57185 0.70701 1.00000
  Ir8 Ir 0.50000 0.42815 0.29299 1.00000
  Ir9 Ir 0.50000 0.50000 0.00000 1.00000
  Ir10 Ir 0.50000 0.00000 0.50000 1.00000
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