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La2Ge2IrRh

Alexandria ALEX

Alex-ID: agm051933994 · Space group: Pmc2_1 (#26)

Basic Information

Formula
La2Ge2IrRh
Alex-ID
agm051933994
Elements
4
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
252.06
ų
Cell a
4.5820
Å
Cell b
7.3654
Å
Cell c
7.4688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ge2IrRh
La
4.00 · 33.3%
Ge
4.00 · 33.3%
Ir
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0202
eV/atom
Formation energy
-0.8688
eV/atom
Corrected total energy
-81.0296
eV
Raw total energy
-81.0296
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0624
eV
DOS at Fermi level
7.5640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_619_spg26

Decomposition

LaGeIr La3(GeIr)2 La3(GeRh)4

Computed at

2024-09-13 16:46:36.630807

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: agm051933994).

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 agm051933994
data_agm051933994
_cell_length_a     4.58202
_cell_length_b     7.36543
_cell_length_c     7.46885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.06305
_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
  La1 La 0.50000 0.52510 0.06112 1.00000
  La2 La 0.50000 0.02510 0.93888 1.00000
  La3 La 0.00000 0.47301 0.44420 1.00000
  La4 La 0.00000 0.97301 0.55580 1.00000
  Ge1 Ge 0.50000 0.17272 0.33264 1.00000
  Ge2 Ge 0.50000 0.67272 0.66736 1.00000
  Ge3 Ge 0.00000 0.82660 0.16333 1.00000
  Ge4 Ge 0.00000 0.32660 0.83667 1.00000
  Ir1 Ir 0.00000 0.19694 0.15855 1.00000
  Ir2 Ir 0.00000 0.69694 0.84145 1.00000
  Rh1 Rh 0.50000 0.80563 0.34058 1.00000
  Rh2 Rh 0.50000 0.30563 0.65942 1.00000
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