Navigation

HEAS Data Platform · Materials Science Database

Ce5Ge2Ir

Alexandria ALEX

Alex-ID: agm005997541 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce5Ge2Ir
Alex-ID
agm005997541
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
406.98
ų
Cell a
4.5004
Å
Cell b
7.6573
Å
Cell c
11.8100
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ge2Ir
Ce
10.00 · 62.5%
Ge
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0046
eV/atom
Formation energy
-0.6519
eV/atom
Corrected total energy
-105.9599
eV
Raw total energy
-105.9599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
43.0092
Total magnetisation
7.4512
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Ce5Ge2Ir

Computed at

2023-08-25 11:47:27

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: agm005997541).

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 agm005997541
data_agm005997541
_cell_length_a     4.50040
_cell_length_b     7.65727
_cell_length_c     11.80998
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       406.98115
_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 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.00000 0.85503 0.21376 1.00000
  Ce4 Ce 0.00000 0.14497 0.78624 1.00000
  Ce5 Ce 0.00000 0.64497 0.71376 1.00000
  Ce6 Ce 0.00000 0.35503 0.28624 1.00000
  Ce7 Ce 0.50000 0.71024 0.43583 1.00000
  Ce8 Ce 0.50000 0.28976 0.56417 1.00000
  Ce9 Ce 0.50000 0.78976 0.93583 1.00000
  Ce10 Ce 0.50000 0.21024 0.06417 1.00000
  Ge1 Ge 0.50000 0.58123 0.17336 1.00000
  Ge2 Ge 0.50000 0.41877 0.82664 1.00000
  Ge3 Ge 0.50000 0.91877 0.67336 1.00000
  Ge4 Ge 0.50000 0.08123 0.32664 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link