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Sr(GeIr)2

Alexandria ALEX

Alex-ID: agm013974483 · Space group: Fddd (#70)

Basic Information

Formula
Sr(GeIr)2
Alex-ID
agm013974483
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
210.20
ų
Cell a
8.4152
Å
Cell b
7.3101
Å
Cell c
6.0100
Å
α angle
77.68
°
β angle
58.07
°
γ angle
44.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(GeIr)2
Sr
2.00 · 20.0%
Ge
4.00 · 40.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
-0.6157
eV/atom
Corrected total energy
-63.4496
eV
Raw total energy
-63.4496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0643
eV
DOS at Fermi level
3.1517
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1247_spg15

Decomposition

Sr(GeIr)2

Computed at

2025-01-25 22:43:16

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: agm013974483).

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 agm013974483
data_agm013974483
_cell_length_a     8.41517
_cell_length_b     7.31010
_cell_length_c     6.01005
_cell_angle_alpha  77.68364
_cell_angle_beta   58.06923
_cell_angle_gamma  44.24713
_cell_volume       210.20447
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Ge1 Ge 0.18616 0.81384 0.18616 1.00000
  Ge2 Ge 0.81384 0.18616 0.81384 1.00000
  Ge3 Ge 0.06384 0.43616 0.06384 1.00000
  Ge4 Ge 0.43616 0.06384 0.43616 1.00000
  Ir1 Ir 0.88331 0.88331 0.11669 1.00000
  Ir2 Ir 0.11669 0.11669 0.88331 1.00000
  Ir3 Ir 0.13331 0.13331 0.36669 1.00000
  Ir4 Ir 0.36669 0.36669 0.13331 1.00000
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