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Ce2MgAl2Ir5

Alexandria ALEX

Alex-ID: agm005142956 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Ce2MgAl2Ir5
Alex-ID
agm005142956
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
351.58
ų
Cell a
3.6638
Å
Cell b
9.7959
Å
Cell c
9.7959
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2MgAl2Ir5
Ce
4.00 · 20.0%
Mg
2.00 · 10.0%
Al
4.00 · 20.0%
Ir
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1804
eV/atom
Formation energy
-0.6454
eV/atom
Corrected total energy
-143.4245
eV
Raw total energy
-143.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.1408
Total magnetisation
-0.0667
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Ce2AlIr3 MgAl2Ir3 Mg3Ir CeIr2

Computed at

2022-07-14 23:57:54.691978

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: agm005142956).

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 agm005142956
data_agm005142956
_cell_length_a     3.66382
_cell_length_b     9.79587
_cell_length_c     9.79587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.57714
_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 0.67767 0.17767 1.00000
  Ce2 Ce 0.00000 0.32233 0.82233 1.00000
  Ce3 Ce 0.00000 0.17767 0.32233 1.00000
  Ce4 Ce 0.00000 0.82233 0.67767 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.12129 0.62129 1.00000
  Al2 Al 0.00000 0.87871 0.37871 1.00000
  Al3 Al 0.00000 0.62129 0.87871 1.00000
  Al4 Al 0.00000 0.37871 0.12129 1.00000
  Ir1 Ir 0.50000 0.20983 0.07018 1.00000
  Ir2 Ir 0.50000 0.79017 0.92982 1.00000
  Ir3 Ir 0.50000 0.07018 0.79017 1.00000
  Ir4 Ir 0.50000 0.70983 0.42982 1.00000
  Ir5 Ir 0.50000 0.92982 0.20983 1.00000
  Ir6 Ir 0.50000 0.29017 0.57018 1.00000
  Ir7 Ir 0.50000 0.57018 0.70983 1.00000
  Ir8 Ir 0.50000 0.42982 0.29017 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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