Navigation

HEAS Data Platform · Materials Science Database

Er5In2Ru2Rh

Alexandria ALEX

Alex-ID: agm005135041 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Er5In2Ru2Rh
Alex-ID
agm005135041
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
463.68
ų
Cell a
3.4382
Å
Cell b
11.6130
Å
Cell c
11.6130
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5In2Ru2Rh
Er
10.00 · 50.0%
In
4.00 · 20.0%
Ru
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-0.4414
eV/atom
Corrected total energy
-117.3410
eV
Raw total energy
-117.3410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.6715
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_49_spg127

Decomposition

Er5RuRh4 Er2InRu Er6In3Ru2Rh

Computed at

2022-07-15 03:26:52.435143

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: agm005135041).

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 agm005135041
data_agm005135041
_cell_length_a     3.43817
_cell_length_b     11.61302
_cell_length_c     11.61302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       463.67957
_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 0.50000 0.19672 0.06258 1.00000
  Er2 Er 0.50000 0.80328 0.93742 1.00000
  Er3 Er 0.50000 0.06258 0.80328 1.00000
  Er4 Er 0.50000 0.69672 0.43742 1.00000
  Er5 Er 0.50000 0.93742 0.19672 1.00000
  Er6 Er 0.50000 0.30328 0.56258 1.00000
  Er7 Er 0.50000 0.56258 0.69672 1.00000
  Er8 Er 0.50000 0.43742 0.30328 1.00000
  Er9 Er 0.50000 0.50000 0.00000 1.00000
  Er10 Er 0.50000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.68158 0.18158 1.00000
  In2 In 0.00000 0.31842 0.81842 1.00000
  In3 In 0.00000 0.18158 0.31842 1.00000
  In4 In 0.00000 0.81842 0.68158 1.00000
  Ru1 Ru 0.00000 0.13693 0.63693 1.00000
  Ru2 Ru 0.00000 0.86307 0.36307 1.00000
  Ru3 Ru 0.00000 0.63693 0.86307 1.00000
  Ru4 Ru 0.00000 0.36307 0.13693 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
Get direct link