Er3Ni2Rh

Alexandria ALEX

Alex-ID: agm013761817 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Er3Ni2Rh

Alex-ID

agm013761817

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

480.59

Å³

Cell a

5.5750

Cell b

8.5479

Cell c

11.0218

α angle

72.76

β angle

76.71

γ angle

76.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Er3Ni2Rh

12.00 · 50.0%

8.00 · 33.3%

4.00 · 16.7%

Energy & Stability

Energy above hull

0.0202

eV/atom

Formation energy

-0.6139

eV/atom

Corrected total energy

-145.1635

Raw total energy

-145.1635

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0085

DOS at Fermi level

17.9766

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C3_6320_spg2

Decomposition

ErNi ErRh

Computed at

2025-04-15 08:54:27

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: agm013761817).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm013761817
data_agm013761817
_cell_length_a     5.57504
_cell_length_b     8.54793
_cell_length_c     11.02180
_cell_angle_alpha  72.76445
_cell_angle_beta   76.70993
_cell_angle_gamma  76.59315
_cell_volume       480.58732
_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 0.87415 0.63006 0.35893 1.00000
  Er2 Er 0.21963 0.96382 0.85926 1.00000
  Er3 Er 0.20597 0.96512 0.35987 1.00000
  Er4 Er 0.87898 0.62855 0.85857 1.00000
  Er5 Er 0.55461 0.29714 0.36000 1.00000
  Er6 Er 0.54727 0.29584 0.86041 1.00000
  Er7 Er 0.45273 0.70416 0.13959 1.00000
  Er8 Er 0.44539 0.70286 0.64000 1.00000
  Er9 Er 0.12102 0.37145 0.14143 1.00000
  Er10 Er 0.79403 0.03488 0.64013 1.00000
  Er11 Er 0.78037 0.03618 0.14074 1.00000
  Er12 Er 0.12585 0.36994 0.64107 1.00000
  Ni1 Ni 0.98611 0.72107 0.07328 1.00000
  Ni2 Ni 0.95644 0.72570 0.57522 1.00000
  Ni3 Ni 0.64276 0.39352 0.07062 1.00000
  Ni4 Ni 0.31587 0.06134 0.56867 1.00000
  Ni5 Ni 0.68413 0.93866 0.43133 1.00000
  Ni6 Ni 0.35724 0.60648 0.92938 1.00000
  Ni7 Ni 0.04356 0.27430 0.42478 1.00000
  Ni8 Ni 0.01389 0.27893 0.92672 1.00000
  Rh1 Rh 0.29180 0.06021 0.08544 1.00000
  Rh2 Rh 0.65146 0.38629 0.58572 1.00000
  Rh3 Rh 0.34854 0.61371 0.41428 1.00000
  Rh4 Rh 0.70820 0.93979 0.91456 1.00000

Get direct link