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ErGe3Ir5

Alexandria ALEX

Alex-ID: agm005942576 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ErGe3Ir5
Alex-ID
agm005942576
Elements
3
Sites
18
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
320.13
ų
Cell a
3.9201
Å
Cell b
6.7727
Å
Cell c
12.5966
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErGe3Ir5
Er
2.00 · 11.1%
Ge
6.00 · 33.3%
Ir
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
-0.2982
eV/atom
Corrected total energy
-130.8076
eV
Raw total energy
-130.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0238
eV
DOS at Fermi level
12.0686
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_358_spg63

Decomposition

Er4Ge6Ir7 Er6Ge19Ir30 Ir

Computed at

2023-07-31 20:53:48.816347

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: agm005942576).

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 agm005942576
data_agm005942576
_cell_length_a     3.92009
_cell_length_b     6.77274
_cell_length_c     12.59665
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.82218
_cell_volume       320.12650
_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
  Er1 Er 0.89409 0.78818 0.75000 1.00000
  Er2 Er 0.10591 0.21182 0.25000 1.00000
  Ge1 Ge 0.38226 0.76453 0.95498 1.00000
  Ge2 Ge 0.86140 0.72280 0.25000 1.00000
  Ge3 Ge 0.38226 0.76453 0.54502 1.00000
  Ge4 Ge 0.61774 0.23547 0.45498 1.00000
  Ge5 Ge 0.13860 0.27720 0.75000 1.00000
  Ge6 Ge 0.61774 0.23547 0.04502 1.00000
  Ir1 Ir 0.79924 0.59847 0.43125 1.00000
  Ir2 Ir 0.20076 0.40153 0.93125 1.00000
  Ir3 Ir 0.00000 0.00000 0.50000 1.00000
  Ir4 Ir 0.00000 0.00000 0.00000 1.00000
  Ir5 Ir 0.45004 0.90007 0.14746 1.00000
  Ir6 Ir 0.54996 0.09993 0.85254 1.00000
  Ir7 Ir 0.54996 0.09993 0.64746 1.00000
  Ir8 Ir 0.79924 0.59847 0.06875 1.00000
  Ir9 Ir 0.20076 0.40153 0.56875 1.00000
  Ir10 Ir 0.45004 0.90007 0.35254 1.00000
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