Navigation

HEAS Data Platform · Materials Science Database

CeZrIr

Alexandria ALEX

Alex-ID: agm005668638 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
CeZrIr
Alex-ID
agm005668638
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
143.67
ų
Cell a
4.6594
Å
Cell b
4.6594
Å
Cell c
6.6179
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeZrIr
Ce
2.00 · 33.3%
Zr
2.00 · 33.3%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.5578
eV/atom
Corrected total energy
-50.0329
eV
Raw total energy
-50.0329
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9331
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Zr5Ir3 Ce7Ir3 Zr2Ir

Computed at

2023-06-20 15:35:22.033616

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: agm005668638).

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 agm005668638
data_agm005668638
_cell_length_a     4.65940
_cell_length_b     4.65940
_cell_length_c     6.61790
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98750
_cell_volume       143.67444
_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 0.75000 0.25000 0.12473 1.00000
  Ce2 Ce 0.25000 0.75000 0.87527 1.00000
  Zr1 Zr 0.75000 0.75000 0.50000 1.00000
  Zr2 Zr 0.25000 0.25000 0.50000 1.00000
  Ir1 Ir 0.75000 0.25000 0.71623 1.00000
  Ir2 Ir 0.25000 0.75000 0.28377 1.00000
Get direct link