Navigation

HEAS Data Platform · Materials Science Database

Er3Rh2

Alexandria ALEX

Alex-ID: agm005291597 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Er3Rh2
Alex-ID
agm005291597
Elements
2
Sites
70
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,552.03
ų
Cell a
14.7871
Å
Cell b
14.7871
Å
Cell c
14.7871
Å
α angle
135.76
°
β angle
135.76
°
γ angle
64.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er3Rh2
Er
42.00 · 60.0%
Rh
28.00 · 40.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-0.8153
eV/atom
Corrected total energy
-454.5526
eV
Raw total energy
-454.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
39.1951
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_240_spg140

Decomposition

Er5Rh3 ErRh

Computed at

2023-04-19 23:56:39.585591

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: agm005291597).

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 agm005291597
data_agm005291597
_cell_length_a     14.78707
_cell_length_b     14.78707
_cell_length_c     14.78707
_cell_angle_alpha  135.76214
_cell_angle_beta   135.76214
_cell_angle_gamma  64.34829
_cell_volume       1552.02721
_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 0.63274 0.50354 0.27912 1.00000
  Er2 Er 0.22443 0.35362 0.72088 1.00000
  Er3 Er 0.13274 0.85362 0.12919 1.00000
  Er4 Er 0.72443 0.00354 0.87081 1.00000
  Er5 Er 0.35362 0.63274 0.12919 1.00000
  Er6 Er 0.50354 0.22443 0.87081 1.00000
  Er7 Er 0.00354 0.13274 0.27912 1.00000
  Er8 Er 0.85362 0.72443 0.72088 1.00000
  Er9 Er 0.36726 0.49646 0.72088 1.00000
  Er10 Er 0.77557 0.64638 0.27912 1.00000
  Er11 Er 0.86726 0.14638 0.87081 1.00000
  Er12 Er 0.27557 0.99646 0.12919 1.00000
  Er13 Er 0.64638 0.36726 0.87081 1.00000
  Er14 Er 0.49646 0.77557 0.12919 1.00000
  Er15 Er 0.99646 0.86726 0.72088 1.00000
  Er16 Er 0.14638 0.27557 0.27912 1.00000
  Er17 Er 0.38542 0.51719 0.28959 1.00000
  Er18 Er 0.22760 0.09583 0.71041 1.00000
  Er19 Er 0.88542 0.59583 0.86824 1.00000
  Er20 Er 0.72760 0.01719 0.13176 1.00000
  Er21 Er 0.09583 0.38542 0.86824 1.00000
  Er22 Er 0.51719 0.22760 0.13176 1.00000
  Er23 Er 0.01719 0.88542 0.28959 1.00000
  Er24 Er 0.59583 0.72760 0.71041 1.00000
  Er25 Er 0.61458 0.48281 0.71041 1.00000
  Er26 Er 0.77240 0.90417 0.28959 1.00000
  Er27 Er 0.11458 0.40417 0.13176 1.00000
  Er28 Er 0.27240 0.98281 0.86824 1.00000
  Er29 Er 0.90417 0.61458 0.13176 1.00000
  Er30 Er 0.48281 0.77240 0.86824 1.00000
  Er31 Er 0.98281 0.11458 0.71041 1.00000
  Er32 Er 0.40417 0.27240 0.28959 1.00000
  Er33 Er 0.84946 0.34946 0.19893 1.00000
  Er34 Er 0.15054 0.65054 0.80107 1.00000
  Er35 Er 0.34946 0.15054 0.50000 1.00000
  Er36 Er 0.65054 0.84946 0.50000 1.00000
  Er37 Er 0.38728 0.88728 0.50000 1.00000
  Er38 Er 0.88728 0.38728 0.50000 1.00000
  Er39 Er 0.61272 0.11272 0.50000 1.00000
  Er40 Er 0.11272 0.61272 0.50000 1.00000
  Er41 Er 0.25000 0.75000 0.50000 1.00000
  Er42 Er 0.75000 0.25000 0.50000 1.00000
  Rh1 Rh 0.71407 0.21407 0.14146 1.00000
  Rh2 Rh 0.07261 0.57261 0.85854 1.00000
  Rh3 Rh 0.21407 0.07261 0.50000 1.00000
  Rh4 Rh 0.57261 0.71407 0.50000 1.00000
  Rh5 Rh 0.28593 0.78593 0.85854 1.00000
  Rh6 Rh 0.92739 0.42739 0.14146 1.00000
  Rh7 Rh 0.78593 0.92739 0.50000 1.00000
  Rh8 Rh 0.42739 0.28593 0.50000 1.00000
  Rh9 Rh 0.46505 0.96505 0.80693 1.00000
  Rh10 Rh 0.15812 0.65812 0.19307 1.00000
  Rh11 Rh 0.96505 0.15812 0.50000 1.00000
  Rh12 Rh 0.65812 0.46505 0.50000 1.00000
  Rh13 Rh 0.53495 0.03495 0.19307 1.00000
  Rh14 Rh 0.84188 0.34188 0.80693 1.00000
  Rh15 Rh 0.03495 0.84188 0.50000 1.00000
  Rh16 Rh 0.34188 0.53495 0.50000 1.00000
  Rh17 Rh 0.59757 0.09757 0.69515 1.00000
  Rh18 Rh 0.40243 0.90243 0.30485 1.00000
  Rh19 Rh 0.09757 0.40243 0.50000 1.00000
  Rh20 Rh 0.90243 0.59757 0.50000 1.00000
  Rh21 Rh 0.36744 0.36744 0.00000 1.00000
  Rh22 Rh 0.86744 0.86744 0.00000 1.00000
  Rh23 Rh 0.63256 0.63256 0.00000 1.00000
  Rh24 Rh 0.13256 0.13256 0.00000 1.00000
  Rh25 Rh 0.50000 0.50000 0.00000 1.00000
  Rh26 Rh 0.00000 0.00000 0.00000 1.00000
  Rh27 Rh 0.25000 0.25000 0.00000 1.00000
  Rh28 Rh 0.75000 0.75000 0.00000 1.00000
Get direct link