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Er4Ge9Rh7

Alexandria ALEX

Alex-ID: agm008597948 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Er4Ge9Rh7
Alex-ID
agm008597948
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
356.87
ų
Cell a
8.6087
Å
Cell b
8.6087
Å
Cell c
5.7217
Å
α angle
68.42
°
β angle
68.42
°
γ angle
93.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er4Ge9Rh7
Er
4.00 · 20.0%
Ge
9.00 · 45.0%
Rh
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.7774
eV/atom
Corrected total energy
-126.8149
eV
Raw total energy
-126.8149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

Er4Ge6Rh7 ErGe7Rh3 ErGe2Rh

Computed at

2024-04-07 01:58:16

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: agm008597948).

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 agm008597948
data_agm008597948
_cell_length_a     8.60866
_cell_length_b     8.60866
_cell_length_c     5.72170
_cell_angle_alpha  68.42194
_cell_angle_beta   68.42194
_cell_angle_gamma  93.63442
_cell_volume       356.87297
_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 0.37224 0.09272 0.52378 1.00000
  Er2 Er 0.63302 0.91529 0.96564 1.00000
  Er3 Er 0.90728 0.62776 0.47622 1.00000
  Er4 Er 0.08471 0.36698 0.03436 1.00000
  Ge1 Ge 0.57608 0.76381 0.58612 1.00000
  Ge2 Ge 0.43368 0.24004 0.90091 1.00000
  Ge3 Ge 0.23619 0.42392 0.41388 1.00000
  Ge4 Ge 0.75996 0.56632 0.09909 1.00000
  Ge5 Ge 0.98870 0.01130 0.50000 1.00000
  Ge6 Ge 0.01605 0.98395 0.00000 1.00000
  Ge7 Ge 0.28946 0.71054 0.50000 1.00000
  Ge8 Ge 0.27520 0.72480 0.00000 1.00000
  Ge9 Ge 0.71212 0.28788 0.00000 1.00000
  Rh1 Rh 0.76640 0.03696 0.31590 1.00000
  Rh2 Rh 0.24307 0.95756 0.18016 1.00000
  Rh3 Rh 0.96304 0.23360 0.68410 1.00000
  Rh4 Rh 0.04244 0.75693 0.81984 1.00000
  Rh5 Rh 0.50739 0.49261 0.00000 1.00000
  Rh6 Rh 0.48422 0.51578 0.50000 1.00000
  Rh7 Rh 0.70845 0.29155 0.50000 1.00000
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