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La2CoGe5Rh2

Alexandria ALEX

Alex-ID: agm044174681 · Space group: Ibam (#72)

Basic Information

Formula
La2CoGe5Rh2
Alex-ID
agm044174681
Elements
4
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
374.02
ų
Cell a
8.4923
Å
Cell b
8.4923
Å
Cell c
8.4923
Å
α angle
138.34
°
β angle
106.66
°
γ angle
88.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CoGe5Rh2
La
4.00 · 20.0%
Co
2.00 · 10.0%
Ge
10.00 · 50.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0077
eV/atom
Formation energy
-0.7614
eV/atom
Corrected total energy
-124.7643
eV
Raw total energy
-124.7643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
10.9544
Total magnetisation
1.4069
μB

Additional Information

Prototype ID

AB2C2D5_56_spg15

Decomposition

LaCoGe3 La2Ge5Rh3 La(CoGe)2

Computed at

2024-12-26 11:53:29

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: agm044174681).

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 agm044174681
data_agm044174681
_cell_length_a     8.49232
_cell_length_b     8.49232
_cell_length_c     8.49232
_cell_angle_alpha  138.34404
_cell_angle_beta   106.65617
_cell_angle_gamma  88.06435
_cell_volume       374.02251
_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 0.90152 0.13400 0.76753 1.00000
  La2 La 0.36647 0.63400 0.73247 1.00000
  La3 La 0.09848 0.86600 0.23247 1.00000
  La4 La 0.63353 0.36600 0.26753 1.00000
  Co1 Co 0.50000 0.75000 0.25000 1.00000
  Co2 Co 0.50000 0.25000 0.75000 1.00000
  Ge1 Ge 0.25496 0.40577 0.84919 1.00000
  Ge2 Ge 0.55658 0.90577 0.65081 1.00000
  Ge3 Ge 0.74504 0.59423 0.15081 1.00000
  Ge4 Ge 0.44342 0.09423 0.34919 1.00000
  Ge5 Ge 0.00000 0.25000 0.25000 1.00000
  Ge6 Ge 0.00000 0.75000 0.75000 1.00000
  Ge7 Ge 0.72179 0.97179 0.25000 1.00000
  Ge8 Ge 0.27821 0.02821 0.75000 1.00000
  Ge9 Ge 0.27821 0.52821 0.25000 1.00000
  Ge10 Ge 0.72179 0.47179 0.75000 1.00000
  Rh1 Rh 0.96976 0.35968 0.61008 1.00000
  Rh2 Rh 0.74960 0.85968 0.88992 1.00000
  Rh3 Rh 0.03024 0.64032 0.38992 1.00000
  Rh4 Rh 0.25040 0.14032 0.11008 1.00000
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