Navigation

HEAS Data Platform · Materials Science Database

Er2MgInRh4

Alexandria ALEX

Alex-ID: agm032080652 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Er2MgInRh4
Alex-ID
agm032080652
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
142.07
ų
Cell a
8.0208
Å
Cell b
8.0208
Å
Cell c
8.0208
Å
α angle
33.77
°
β angle
33.77
°
γ angle
33.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2MgInRh4
Er
2.00 · 25.0%
Mg
1.00 · 12.5%
In
1.00 · 12.5%
Rh
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-0.7717
eV/atom
Corrected total energy
-49.0692
eV
Raw total energy
-49.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4200
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

ErInRh2 ErMgRh2

Computed at

2024-12-31 11:21:24

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: agm032080652).

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 agm032080652
data_agm032080652
_cell_length_a     8.02085
_cell_length_b     8.02085
_cell_length_c     8.02085
_cell_angle_alpha  33.77100
_cell_angle_beta   33.77100
_cell_angle_gamma  33.77100
_cell_volume       142.07273
_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 0.24949 0.24949 0.24949 1.00000
  Er2 Er 0.75051 0.75051 0.75051 1.00000
  Mg1 Mg 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.62423 0.62423 0.62423 1.00000
  Rh2 Rh 0.12537 0.12537 0.12537 1.00000
  Rh3 Rh 0.87463 0.87463 0.87463 1.00000
  Rh4 Rh 0.37577 0.37577 0.37577 1.00000
Get direct link