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Ca2Ge4IrRu3

Alexandria ALEX

Alex-ID: agm034285139 · Space group: P-4m2 (#115)

Basic Information

Formula
Ca2Ge4IrRu3
Alex-ID
agm034285139
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
184.57
ų
Cell a
4.2707
Å
Cell b
4.2707
Å
Cell c
10.1199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ge4IrRu3
Ca
2.00 · 20.0%
Ge
4.00 · 40.0%
Ir
1.00 · 10.0%
Ru
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-0.5625
eV/atom
Corrected total energy
-64.7876
eV
Raw total energy
-64.7876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9614
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

CaGe2IrRu Ca(GeRu)2

Computed at

2024-12-20 11:38:15

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: agm034285139).

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 agm034285139
data_agm034285139
_cell_length_a     4.27068
_cell_length_b     4.27068
_cell_length_c     10.11987
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       184.57305
_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
  Ca1 Ca 0.00000 0.50000 0.74842 1.00000
  Ca2 Ca 0.50000 0.00000 0.25158 1.00000
  Ge1 Ge 0.50000 0.00000 0.87879 1.00000
  Ge2 Ge 0.00000 0.50000 0.38316 1.00000
  Ge3 Ge 0.00000 0.50000 0.12121 1.00000
  Ge4 Ge 0.50000 0.00000 0.61684 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.00000 0.50000 1.00000
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